2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide

C17H20N4O2 — CID 72898424

IUPAC2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(-c2ncc(C(=O)N[C@H]3CCCNC3)c(=O)[nH]2)cc1
InChIInChI=1S/C17H20N4O2/c1-11-4-6-12(7-5-11)15-19-10-14(17(23)21-15)16(22)20-13-3-2-8-18-9-13/h4-7,10,13,18H,2-3,8-9H2,1H3,(H,20,22)(H,19,21,23)/t13-/m0/s1
InChIKeyKITQEQLAZCVFGP-ZDUSSCGKSA-N
MW312.37 g/mol
LogP1.23
Rot. Bonds3

About 2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide

2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide (PubChem CID 72898424) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide
PubChem CID72898424
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(-c2ncc(C(=O)N[C@H]3CCCNC3)c(=O)[nH]2)cc1
InChIInChI=1S/C17H20N4O2/c1-11-4-6-12(7-5-11)15-19-10-14(17(23)21-15)16(22)20-13-3-2-8-18-9-13/h4-7,10,13,18H,2-3,8-9H2,1H3,(H,20,22)(H,19,21,23)/t13-/m0/s1
InChIKeyKITQEQLAZCVFGP-ZDUSSCGKSA-N
XLogP1.23
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide (CID 72898424) is 2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide is Cc1ccc(-c2ncc(C(=O)N[C@H]3CCCNC3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide?
The InChIKey is KITQEQLAZCVFGP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-4-6-12(7-5-11)15-19-10-14(17(23)21-15)16(22)20-13-3-2-8-18-9-13/h4-7,10,13,18H,2-3,8-9H2,1H3,(H,20,22)(H,19,21,23)/t13-/m0/s1.
What are the key properties of 2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide?
2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 72898424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).