ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C30H27ClN4O4 — CID 2537992

IUPACethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C30H27ClN4O4/c1-4-39-29(36)26-19(2)35(23-14-12-21(31)13-15-23)30(37)32-28(26)25-18-34(22-8-6-5-7-9-22)33-27(25)20-10-16-24(38-3)17-11-20/h5-18,28H,4H2,1-3H3,(H,32,37)/t28-/m1/s1
InChIKeyAWKLOVYGNMXQSB-MUUNZHRXSA-N
MW543.02 g/mol
LogP6.31
Rot. Bonds7

About ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2537992) has the molecular formula C30H27ClN4O4 and a molecular weight of 543.02 g/mol. Its IUPAC name is ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2537992
Molecular FormulaC30H27ClN4O4
Molecular Weight543.02 g/mol
Exact Mass542.17
IUPAC Nameethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C30H27ClN4O4/c1-4-39-29(36)26-19(2)35(23-14-12-21(31)13-15-23)30(37)32-28(26)25-18-34(22-8-6-5-7-9-22)33-27(25)20-10-16-24(38-3)17-11-20/h5-18,28H,4H2,1-3H3,(H,32,37)/t28-/m1/s1
InChIKeyAWKLOVYGNMXQSB-MUUNZHRXSA-N
XLogP6.31
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.02
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3,4-dimethyl-6-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4037283
ethyl 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4044060
ethyl (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1284292
ethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 989615
methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4054594
2-methoxyethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4285619
ethyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2856808
prop-2-enyl (4S)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34055531
3-[(4-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 5209788
methyl (6R)-6-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449334
ethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3763596
methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1284287

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2537992) is ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AWKLOVYGNMXQSB-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H27ClN4O4/c1-4-39-29(36)26-19(2)35(23-14-12-21(31)13-15-23)30(37)32-28(26)25-18-34(22-8-6-5-7-9-22)33-27(25)20-10-16-24(38-3)17-11-20/h5-18,28H,4H2,1-3H3,(H,32,37)/t28-/m1/s1.
What are the key properties of ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 543.02 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2537992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).