3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one

C20H21N3O5 — CID 21177711

IUPAC3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)N(Cc3ccccc3)C(C)=C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21N3O5/c1-13-19(23(25)26)18(15-9-10-16(27-2)17(11-15)28-3)21-20(24)22(13)12-14-7-5-4-6-8-14/h4-11,18H,12H2,1-3H3,(H,21,24)
InChIKeyHTTUEZDJDNPLID-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.48
Rot. Bonds6

About 3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one

3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one (PubChem CID 21177711) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one
PubChem CID21177711
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)N(Cc3ccccc3)C(C)=C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21N3O5/c1-13-19(23(25)26)18(15-9-10-16(27-2)17(11-15)28-3)21-20(24)22(13)12-14-7-5-4-6-8-14/h4-11,18H,12H2,1-3H3,(H,21,24)
InChIKeyHTTUEZDJDNPLID-UHFFFAOYSA-N
XLogP3.48
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (6S)-3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192374
(6R)-3-benzyl-6-(2-fluorophenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one
CID 2304039
methyl (6S)-3-benzyl-6-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1034003
6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
CID 3396534
ethyl 3-benzyl-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18267495
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
4-[[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 55428106
methyl 3-benzyl-6-(3-ethoxy-4-phenylmethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 23825882
3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 2831696
ethyl 3-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 19656009
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one?
The IUPAC name of 3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one (CID 21177711) is 3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one is COc1ccc(C2NC(=O)N(Cc3ccccc3)C(C)=C2[N+](=O)[O-])cc1OC.
What is the InChIKey of 3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one?
The InChIKey is HTTUEZDJDNPLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13-19(23(25)26)18(15-9-10-16(27-2)17(11-15)28-3)21-20(24)22(13)12-14-7-5-4-6-8-14/h4-11,18H,12H2,1-3H3,(H,21,24).
What are the key properties of 3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one?
3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one has a molecular weight of 383.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 21177711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).