benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C25H22ClN5O4 — CID 166114496

IUPACbenzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCC(Cc1ccc(Cl)cc1C#N)c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C.c1ccccc1
InChIInChI=1S/C19H16ClN5O4.C6H6/c1-10(5-11-3-4-13(20)6-12(11)7-21)17-24-15(16(26)19(28)25(17)2)18(27)23-14-8-22-29-9-14;1-2-4-6-5-3-1/h3-4,6,8-10,26H,5H2,1-2H3,(H,23,27);1-6H
InChIKeyBGBCIZXUAUPWSX-UHFFFAOYSA-N
MW491.94 g/mol
LogP4.28
Rot. Bonds5

About benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166114496) has the molecular formula C25H22ClN5O4 and a molecular weight of 491.94 g/mol. Its IUPAC name is benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Namebenzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID166114496
Molecular FormulaC25H22ClN5O4
Molecular Weight491.94 g/mol
Exact Mass491.14
IUPAC Namebenzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCC(Cc1ccc(Cl)cc1C#N)c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C.c1ccccc1
InChIInChI=1S/C19H16ClN5O4.C6H6/c1-10(5-11-3-4-13(20)6-12(11)7-21)17-24-15(16(26)19(28)25(17)2)18(27)23-14-8-22-29-9-14;1-2-4-6-5-3-1/h3-4,6,8-10,26H,5H2,1-2H3,(H,23,27);1-6H
InChIKeyBGBCIZXUAUPWSX-UHFFFAOYSA-N
XLogP4.28
TPSA134.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1S,2S)-1-(4-chloro-2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944651
2-[2,2-bis(2-cyanophenyl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 166114504
2-[1-(2-cyanophenyl)-1-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 166100283
2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944353
2-[(1R,2S)-1-(2-cyanophenyl)-1-(3,5-difluorophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170945485
2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944545
2-[(1S,2R)-1-(2-cyanophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944781
2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944865
2-[(1R,2R)-1-(2-cyanophenyl)-1-(5-methylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944444
2-[1-(2-cyanophenyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 166100272
2-[1-(2-cyanophenyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 166100320
2-[(1R,2S)-1-(3-cyano-1-methylpyrazol-4-yl)-1-(2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944502

Frequently Asked Questions

What is the IUPAC name of benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166114496) is benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is CC(Cc1ccc(Cl)cc1C#N)c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C.c1ccccc1.
What is the InChIKey of benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is BGBCIZXUAUPWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O4.C6H6/c1-10(5-11-3-4-13(20)6-12(11)7-21)17-24-15(16(26)19(28)25(17)2)18(27)23-14-8-22-29-9-14;1-2-4-6-5-3-1/h3-4,6,8-10,26H,5H2,1-2H3,(H,23,27);1-6H.
What are the key properties of benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 491.94 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166114496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).