(3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

C20H26N4O — CID 7206249

IUPAC(3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCC[C@@H](C)c1ccc(NC(=O)[C@H]2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C20H26N4O/c1-3-15(2)16-7-9-18(10-8-16)23-19(25)17-6-4-13-24(14-17)20-21-11-5-12-22-20/h5,7-12,15,17H,3-4,6,13-14H2,1-2H3,(H,23,25)/t15-,17+/m1/s1
InChIKeyZOHUDETUNXAXKB-WBVHZDCISA-N
MW338.46 g/mol
LogP3.85
Rot. Bonds5

About (3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

(3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 7206249) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is (3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID7206249
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name(3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCC[C@@H](C)c1ccc(NC(=O)[C@H]2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C20H26N4O/c1-3-15(2)16-7-9-18(10-8-16)23-19(25)17-6-4-13-24(14-17)20-21-11-5-12-22-20/h5,7-12,15,17H,3-4,6,13-14H2,1-2H3,(H,23,25)/t15-,17+/m1/s1
InChIKeyZOHUDETUNXAXKB-WBVHZDCISA-N
XLogP3.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55655942
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831
(3R)-N-[(2S)-butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 7435435
(3S)-1-(4-methylpyrimidin-2-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 1452732
(3R)-N-(6-methoxy-3-pyridinyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 34970341
N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134053965
(3S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 37037042
N-(3-acetamido-4-fluorophenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 47023979
N-[2-methyl-1-(4-propylphenyl)propyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 42953350
(3R)-N-(3-fluorophenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51686412
(3S)-N-(3-methyl-2-pyridinyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 25352704
N-(4-butan-2-ylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3197055

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 7206249) is (3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is CC[C@@H](C)c1ccc(NC(=O)[C@H]2CCCN(c3ncccn3)C2)cc1.
What is the InChIKey of (3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is ZOHUDETUNXAXKB-WBVHZDCISA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-15(2)16-7-9-18(10-8-16)23-19(25)17-6-4-13-24(14-17)20-21-11-5-12-22-20/h5,7-12,15,17H,3-4,6,13-14H2,1-2H3,(H,23,25)/t15-,17+/m1/s1.
What are the key properties of (3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
(3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 7206249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).