(4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H21BrClN3O4 — CID 51564802

IUPAC(4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C21H21BrClN3O4/c1-4-30-17-10-15(22)14(9-16(17)29-3)19-18(11(2)24-21(28)26-19)20(27)25-13-7-5-6-12(23)8-13/h5-10,19H,4H2,1-3H3,(H,25,27)(H2,24,26,28)/t19-/m0/s1
InChIKeyDTCCHHBHCRYDDZ-IBGZPJMESA-N
MW494.77 g/mol
LogP4.78
Rot. Bonds6

About (4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 51564802) has the molecular formula C21H21BrClN3O4 and a molecular weight of 494.77 g/mol. Its IUPAC name is (4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID51564802
Molecular FormulaC21H21BrClN3O4
Molecular Weight494.77 g/mol
Exact Mass493.04
IUPAC Name(4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C21H21BrClN3O4/c1-4-30-17-10-15(22)14(9-16(17)29-3)19-18(11(2)24-21(28)26-19)20(27)25-13-7-5-6-12(23)8-13/h5-10,19H,4H2,1-3H3,(H,25,27)(H2,24,26,28)/t19-/m0/s1
InChIKeyDTCCHHBHCRYDDZ-IBGZPJMESA-N
XLogP4.78
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.77
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-N-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124503
(4R)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1350708
4-(2-chloro-5-ethoxy-4-hydroxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2958303
4-(2-methoxyphenyl)-6-methyl-N-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19616192
6-methyl-2-oxo-N-phenyl-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3107278
(4S)-N-(3-chlorophenyl)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124297
(4R)-4-(2,4-dichlorophenyl)-N-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111485
(4S)-4-(2,4-dichlorophenyl)-N-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111486
N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874394
(4R)-N-(3-chlorophenyl)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8812872
(4S)-4-(2,3-dimethoxyphenyl)-6-methyl-N-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1103314
2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 2958371

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 51564802) is (4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1OC.
What is the InChIKey of (4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is DTCCHHBHCRYDDZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21BrClN3O4/c1-4-30-17-10-15(22)14(9-16(17)29-3)19-18(11(2)24-21(28)26-19)20(27)25-13-7-5-6-12(23)8-13/h5-10,19H,4H2,1-3H3,(H,25,27)(H2,24,26,28)/t19-/m0/s1.
What are the key properties of (4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 494.77 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 51564802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).