(3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone

C21H21ClN4O2 — CID 51584571

IUPAC(3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)on1
InChIInChI=1S/C21H21ClN4O2/c1-13-9-19(28-25-13)18-11-23-14(2)24-20(18)16-6-4-8-26(12-16)21(27)15-5-3-7-17(22)10-15/h3,5,7,9-11,16H,4,6,8,12H2,1-2H3/t16-/m0/s1
InChIKeyCRUVCEZHHHIGGZ-INIZCTEOSA-N
MW396.88 g/mol
LogP4.42
Rot. Bonds3

About (3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone

(3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 51584571) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID51584571
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name(3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)on1
InChIInChI=1S/C21H21ClN4O2/c1-13-9-19(28-25-13)18-11-23-14(2)24-20(18)16-6-4-8-26(12-16)21(27)15-5-3-7-17(22)10-15/h3,5,7,9-11,16H,4,6,8,12H2,1-2H3/t16-/m0/s1
InChIKeyCRUVCEZHHHIGGZ-INIZCTEOSA-N
XLogP4.42
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 51584571) is (3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1cc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)on1.
What is the InChIKey of (3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is CRUVCEZHHHIGGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13-9-19(28-25-13)18-11-23-14(2)24-20(18)16-6-4-8-26(12-16)21(27)15-5-3-7-17(22)10-15/h3,5,7,9-11,16H,4,6,8,12H2,1-2H3/t16-/m0/s1.
What are the key properties of (3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone?
(3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 396.88 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 51584571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).