(2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide

C26H32N4O2 — CID 98134669

IUPAC(2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide
SMILESCc1ncc(-c2onc(C)c2C)c(C2CCC(CNC(=O)[C@@H](C)c3ccccc3)CC2)n1
InChIInChI=1S/C26H32N4O2/c1-16-18(3)30-32-25(16)23-15-27-19(4)29-24(23)22-12-10-20(11-13-22)14-28-26(31)17(2)21-8-6-5-7-9-21/h5-9,15,17,20,22H,10-14H2,1-4H3,(H,28,31)/t17-,20?,22?/m0/s1
InChIKeyQKQNQTGSYLJYMX-RYHLMMNBSA-N
MW432.57 g/mol
LogP5.25
Rot. Bonds6

About (2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide

(2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide (PubChem CID 98134669) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide
PubChem CID98134669
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name(2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide
SMILESCc1ncc(-c2onc(C)c2C)c(C2CCC(CNC(=O)[C@@H](C)c3ccccc3)CC2)n1
InChIInChI=1S/C26H32N4O2/c1-16-18(3)30-32-25(16)23-15-27-19(4)29-24(23)22-12-10-20(11-13-22)14-28-26(31)17(2)21-8-6-5-7-9-21/h5-9,15,17,20,22H,10-14H2,1-4H3,(H,28,31)/t17-,20?,22?/m0/s1
InChIKeyQKQNQTGSYLJYMX-RYHLMMNBSA-N
XLogP5.25
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide (CID 98134669) is (2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide is Cc1ncc(-c2onc(C)c2C)c(C2CCC(CNC(=O)[C@@H](C)c3ccccc3)CC2)n1.
What is the InChIKey of (2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide?
The InChIKey is QKQNQTGSYLJYMX-RYHLMMNBSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-16-18(3)30-32-25(16)23-15-27-19(4)29-24(23)22-12-10-20(11-13-22)14-28-26(31)17(2)21-8-6-5-7-9-21/h5-9,15,17,20,22H,10-14H2,1-4H3,(H,28,31)/t17-,20?,22?/m0/s1.
What are the key properties of (2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide?
(2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide has a molecular weight of 432.57 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide is sourced from PubChem (CID 98134669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).