2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C24H20N6O4 — CID 170944724

IUPAC2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESC[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@@H](c1ccccc1)c1cccnc1C#N
InChIInChI=1S/C24H20N6O4/c1-14(19(15-7-4-3-5-8-15)17-9-6-10-26-18(17)11-25)22-29-20(21(31)24(33)30(22)2)23(32)28-16-12-27-34-13-16/h3-10,12-14,19,31H,1-2H3,(H,28,32)/t14-,19+/m1/s1
InChIKeyNRLQDEYFAWFAPX-KUHUBIRLSA-N
MW456.46 g/mol
LogP2.93
Rot. Bonds6

About 2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944724) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID170944724
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESC[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@@H](c1ccccc1)c1cccnc1C#N
InChIInChI=1S/C24H20N6O4/c1-14(19(15-7-4-3-5-8-15)17-9-6-10-26-18(17)11-25)22-29-20(21(31)24(33)30(22)2)23(32)28-16-12-27-34-13-16/h3-10,12-14,19,31H,1-2H3,(H,28,32)/t14-,19+/m1/s1
InChIKeyNRLQDEYFAWFAPX-KUHUBIRLSA-N
XLogP2.93
TPSA146.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944724) is 2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is C[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@@H](c1ccccc1)c1cccnc1C#N.
What is the InChIKey of 2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is NRLQDEYFAWFAPX-KUHUBIRLSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-14(19(15-7-4-3-5-8-15)17-9-6-10-26-18(17)11-25)22-29-20(21(31)24(33)30(22)2)23(32)28-16-12-27-34-13-16/h3-10,12-14,19,31H,1-2H3,(H,28,32)/t14-,19+/m1/s1.
What are the key properties of 2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 456.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-(2-cyano-3-pyridinyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).