acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one

C83H88Cl2N16O15 — CID 164975055

IUPACacetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one
SMILESCC(=O)OC(C)=O.CN(C)C(=O)Cl.COc1ccc(CCl)cc1.COc1ccc(Cn2c(C)nc3cc(C)[n+]([O-])cc3c2=O)cc1.COc1ccc(Cn2c(C)nc3cc(C)nc(C#N)c3c2=O)cc1.COc1ccc(Cn2c(C)nc3cc(C)ncc3c2=O)cc1.Cc1cc(N)c(C(=O)O)cn1.Cc1cc2nc(C)[nH]c(=O)c2cn1
InChIInChI=1S/C18H16N4O2.C17H17N3O3.C17H17N3O2.C9H9N3O.C8H9ClO.C7H8N2O2.C4H6O3.C3H6ClNO/c1-11-8-15-17(16(9-19)20-11)18(23)22(12(2)21-15)10-13-4-6-14(24-3)7-5-13;1-11-8-16-15(10-20(11)22)17(21)19(12(2)18-16)9-13-4-6-14(23-3)7-5-13;1-11-8-16-15(9-18-11)17(21)20(12(2)19-16)10-13-4-6-14(22-3)7-5-13;1-5-3-8-7(4-10-5)9(13)12-6(2)11-8;1-10-8-4-2-7(6-9)3-5-8;1-4-2-6(8)5(3-9-4)7(10)11;1-3(5)7-4(2)6;1-5(2)3(4)6/h4-8H,10H2,1-3H3;4-8,10H,9H2,1-3H3;4-9H,10H2,1-3H3;3-4H,1-2H3,(H,11,12,13);2-5H,6H2,1H3;2-3H,1H3,(H2,8,9)(H,10,11);1-2H3;1-2H3
InChIKeyDQVGNKSGUOAVNQ-UHFFFAOYSA-N
MW1620.62 g/mol
LogP11.55
Rot. Bonds12

About acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one

acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 164975055) has the molecular formula C83H88Cl2N16O15 and a molecular weight of 1620.62 g/mol. Its IUPAC name is acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Nameacetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one
PubChem CID164975055
Molecular FormulaC83H88Cl2N16O15
Molecular Weight1620.62 g/mol
Exact Mass1618.60
IUPAC Nameacetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one
SMILESCC(=O)OC(C)=O.CN(C)C(=O)Cl.COc1ccc(CCl)cc1.COc1ccc(Cn2c(C)nc3cc(C)[n+]([O-])cc3c2=O)cc1.COc1ccc(Cn2c(C)nc3cc(C)nc(C#N)c3c2=O)cc1.COc1ccc(Cn2c(C)nc3cc(C)ncc3c2=O)cc1.Cc1cc(N)c(C(=O)O)cn1.Cc1cc2nc(C)[nH]c(=O)c2cn1
InChIInChI=1S/C18H16N4O2.C17H17N3O3.C17H17N3O2.C9H9N3O.C8H9ClO.C7H8N2O2.C4H6O3.C3H6ClNO/c1-11-8-15-17(16(9-19)20-11)18(23)22(12(2)21-15)10-13-4-6-14(24-3)7-5-13;1-11-8-16-15(10-20(11)22)17(21)19(12(2)18-16)9-13-4-6-14(23-3)7-5-13;1-11-8-16-15(9-18-11)17(21)20(12(2)19-16)10-13-4-6-14(22-3)7-5-13;1-5-3-8-7(4-10-5)9(13)12-6(2)11-8;1-10-8-4-2-7(6-9)3-5-8;1-4-2-6(8)5(3-9-4)7(10)11;1-3(5)7-4(2)6;1-5(2)3(4)6/h4-8H,10H2,1-3H3;4-8,10H,9H2,1-3H3;4-9H,10H2,1-3H3;3-4H,1-2H3,(H,11,12,13);2-5H,6H2,1H3;2-3H,1H3,(H2,8,9)(H,10,11);1-2H3;1-2H3
InChIKeyDQVGNKSGUOAVNQ-UHFFFAOYSA-N
XLogP11.55
TPSA416.63 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001620.62
LogP ≤ 511.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate
CID 159609504

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one (CID 164975055) is acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one is CC(=O)OC(C)=O.CN(C)C(=O)Cl.COc1ccc(CCl)cc1.COc1ccc(Cn2c(C)nc3cc(C)[n+]([O-])cc3c2=O)cc1.COc1ccc(Cn2c(C)nc3cc(C)nc(C#N)c3c2=O)cc1.COc1ccc(Cn2c(C)nc3cc(C)ncc3c2=O)cc1.Cc1cc(N)c(C(=O)O)cn1.Cc1cc2nc(C)[nH]c(=O)c2cn1.
What is the InChIKey of acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DQVGNKSGUOAVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2.C17H17N3O3.C17H17N3O2.C9H9N3O.C8H9ClO.C7H8N2O2.C4H6O3.C3H6ClNO/c1-11-8-15-17(16(9-19)20-11)18(23)22(12(2)21-15)10-13-4-6-14(24-3)7-5-13;1-11-8-16-15(10-20(11)22)17(21)19(12(2)18-16)9-13-4-6-14(23-3)7-5-13;1-11-8-16-15(9-18-11)17(21)20(12(2)19-16)10-13-4-6-14(22-3)7-5-13;1-5-3-8-7(4-10-5)9(13)12-6(2)11-8;1-10-8-4-2-7(6-9)3-5-8;1-4-2-6(8)5(3-9-4)7(10)11;1-3(5)7-4(2)6;1-5(2)3(4)6/h4-8H,10H2,1-3H3;4-8,10H,9H2,1-3H3;4-9H,10H2,1-3H3;3-4H,1-2H3,(H,11,12,13);2-5H,6H2,1H3;2-3H,1H3,(H2,8,9)(H,10,11);1-2H3;1-2H3.
What are the key properties of acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one?
acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 1620.62 g/mol, XLogP of 11.55, 12 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;4-amino-6-methylpyridine-3-carboxylic acid;1-(chloromethyl)-4-methoxybenzene;N,N-dimethylcarbamoyl chloride;2,7-dimethyl-3H-pyrido[4,3-d]pyrimidin-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-6-oxidopyrido[4,3-d]pyrimidin-6-ium-4-one;3-[(4-methoxyphenyl)methyl]-2,7-dimethyl-4-oxopyrido[4,3-d]pyrimidine-5-carbonitrile;3-[(4-methoxyphenyl)methyl]-2,7-dimethylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 164975055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).