methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

C19H16N4O4 — CID 50812724

IUPACmethyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2C
InChIInChI=1S/C19H16N4O4/c1-11-7-14(18(25)27-3)15-16(21-11)22(2)19(26)23(17(15)24)10-13-6-4-5-12(8-13)9-20/h4-8H,10H2,1-3H3
InChIKeyBPOVVJKUARRLKN-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.11
Rot. Bonds3

About methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 50812724) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID50812724
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Namemethyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2C
InChIInChI=1S/C19H16N4O4/c1-11-7-14(18(25)27-3)15-16(21-11)22(2)19(26)23(17(15)24)10-13-6-4-5-12(8-13)9-20/h4-8H,10H2,1-3H3
InChIKeyBPOVVJKUARRLKN-UHFFFAOYSA-N
XLogP1.11
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-[(1,5,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 50812728
3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 53096967
N,N-diethyl-3-[(3-fluorophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53096992
methyl 1-(2-methoxyphenyl)-7-methyl-3-[(3-methylphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 50811171
3-benzyl-N,N-diethyl-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53097001
methyl 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 28867696
3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 79367415
methyl 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 17250728
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
N,N-diethyl-1,7-dimethyl-3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53096988
ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 62314775
ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 50812724) is methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2C.
What is the InChIKey of methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is BPOVVJKUARRLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-11-7-14(18(25)27-3)15-16(21-11)22(2)19(26)23(17(15)24)10-13-6-4-5-12(8-13)9-20/h4-8H,10H2,1-3H3.
What are the key properties of methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 50812724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).