N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H22ClN3O4 — CID 2873512

IUPACN-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C21H22ClN3O4/c1-11-5-7-14(10-15(11)22)24-20(26)18-12(2)23-21(27)25-19(18)13-6-8-16(28-3)17(9-13)29-4/h5-10,19H,1-4H3,(H,24,26)(H2,23,25,27)
InChIKeyVRGGHTCQCXKMQM-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.93
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2873512) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2873512
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C21H22ClN3O4/c1-11-5-7-14(10-15(11)22)24-20(26)18-12(2)23-21(27)25-19(18)13-6-8-16(28-3)17(9-13)29-4/h5-10,19H,1-4H3,(H,24,26)(H2,23,25,27)
InChIKeyVRGGHTCQCXKMQM-UHFFFAOYSA-N
XLogP3.93
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(3,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7453333
N-(3,4-difluorophenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908937
(4S)-N-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124503
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111565
(4R)-N-(3-chloro-4-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1353056
(4R)-N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158758
(4S)-4-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158662
(4R)-4-(3,4-dichlorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7720759
(4R)-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26860630
4-(3-methoxy-4-methylphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23825573
(4S)-4-(2,5-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1349125
(4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1093065

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2873512) is N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is VRGGHTCQCXKMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-11-5-7-14(10-15(11)22)24-20(26)18-12(2)23-21(27)25-19(18)13-6-8-16(28-3)17(9-13)29-4/h5-10,19H,1-4H3,(H,24,26)(H2,23,25,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 415.88 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2873512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).