2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C25H23ClN4O4 — CID 170945519

IUPAC2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCOc1c(C(=O)Nc2cnoc2)nc([C@@H](C)[C@H](c2ccccc2)c2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C25H23ClN4O4/c1-15(20(16-9-5-4-6-10-16)18-11-7-8-12-19(18)26)23-29-21(22(33-3)25(32)30(23)2)24(31)28-17-13-27-34-14-17/h4-15,20H,1-3H3,(H,28,31)/t15-,20+/m0/s1
InChIKeyKSXHLSRCQOKKPF-MGPUTAFESA-N
MW478.94 g/mol
LogP4.62
Rot. Bonds7

About 2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170945519) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID170945519
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC Name2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCOc1c(C(=O)Nc2cnoc2)nc([C@@H](C)[C@H](c2ccccc2)c2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C25H23ClN4O4/c1-15(20(16-9-5-4-6-10-16)18-11-7-8-12-19(18)26)23-29-21(22(33-3)25(32)30(23)2)24(31)28-17-13-27-34-14-17/h4-15,20H,1-3H3,(H,28,31)/t15-,20+/m0/s1
InChIKeyKSXHLSRCQOKKPF-MGPUTAFESA-N
XLogP4.62
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170945519) is 2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is COc1c(C(=O)Nc2cnoc2)nc([C@@H](C)[C@H](c2ccccc2)c2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is KSXHLSRCQOKKPF-MGPUTAFESA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-15(20(16-9-5-4-6-10-16)18-11-7-8-12-19(18)26)23-29-21(22(33-3)25(32)30(23)2)24(31)28-17-13-27-34-14-17/h4-15,20H,1-3H3,(H,28,31)/t15-,20+/m0/s1.
What are the key properties of 2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 478.94 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170945519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).