ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H28N4O3 — CID 41042737

IUPACethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C
InChIInChI=1S/C26H28N4O3/c1-6-33-25(31)22-18(5)27-26(32)28-23(22)20-14-30(19-10-8-7-9-11-19)29-24(20)21-16(3)12-15(2)13-17(21)4/h7-14,23H,6H2,1-5H3,(H2,27,28,32)/t23-/m0/s1
InChIKeyHWHTUVTUZCLXEG-QHCPKHFHSA-N
MW444.54 g/mol
LogP4.66
Rot. Bonds5

About ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41042737) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41042737
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Nameethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C
InChIInChI=1S/C26H28N4O3/c1-6-33-25(31)22-18(5)27-26(32)28-23(22)20-14-30(19-10-8-7-9-11-19)29-24(20)21-16(3)12-15(2)13-17(21)4/h7-14,23H,6H2,1-5H3,(H2,27,28,32)/t23-/m0/s1
InChIKeyHWHTUVTUZCLXEG-QHCPKHFHSA-N
XLogP4.66
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41301004
ethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3763596
ethyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3382350
methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960
ethyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2856808
ethyl 4-(1,4-diphenylpyrazol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 167781781
benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98334986
propan-2-yl (4R)-4-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774022
propan-2-yl (4S)-4-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774023
1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 95384599
4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid
CID 56730936
methyl (4R)-6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774010

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41042737) is ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HWHTUVTUZCLXEG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-6-33-25(31)22-18(5)27-26(32)28-23(22)20-14-30(19-10-8-7-9-11-19)29-24(20)21-16(3)12-15(2)13-17(21)4/h7-14,23H,6H2,1-5H3,(H2,27,28,32)/t23-/m0/s1.
What are the key properties of ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41042737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).