(3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile

C14H18N4O2 — CID 124906952

IUPAC(3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile
SMILESCC(C)c1ncc(C(=O)N2CCC[C@H](C#N)C2)c(=O)[nH]1
InChIInChI=1S/C14H18N4O2/c1-9(2)12-16-7-11(13(19)17-12)14(20)18-5-3-4-10(6-15)8-18/h7,9-10H,3-5,8H2,1-2H3,(H,16,17,19)/t10-/m1/s1
InChIKeyKDMUDAGQWKGHPW-SNVBAGLBSA-N
MW274.32 g/mol
LogP1.27
Rot. Bonds2

About (3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile

(3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile (PubChem CID 124906952) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile
PubChem CID124906952
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile
SMILESCC(C)c1ncc(C(=O)N2CCC[C@H](C#N)C2)c(=O)[nH]1
InChIInChI=1S/C14H18N4O2/c1-9(2)12-16-7-11(13(19)17-12)14(20)18-5-3-4-10(6-15)8-18/h7,9-10H,3-5,8H2,1-2H3,(H,16,17,19)/t10-/m1/s1
InChIKeyKDMUDAGQWKGHPW-SNVBAGLBSA-N
XLogP1.27
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-Cyano-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 13949962
5-({2-[2-(dimethylamino)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4(3H)-pyrimidinone
CID 56914559
5-({4-[1-(dimethylamino)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4(3H)-pyrimidinone
CID 70752567
2-cyclopropyl-5-({4-[1-(dimethylamino)ethyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone
CID 70777499
1-[(2-Isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]piperidine-3-carbonitrile
CID 91831333
5-[(2R)-2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95896274
5-[(2S)-2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95896275
5-[4-[(1R)-1-(dimethylamino)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 96398272
5-[4-[(1S)-1-(dimethylamino)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 96398273
2-methyl-5-(piperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 110848894
2-methyl-5-(4-methylpiperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 110849118
2-methyl-5-(3-methylpiperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 110856155

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile?
The IUPAC name of (3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile (CID 124906952) is (3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile is CC(C)c1ncc(C(=O)N2CCC[C@H](C#N)C2)c(=O)[nH]1.
What is the InChIKey of (3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile?
The InChIKey is KDMUDAGQWKGHPW-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9(2)12-16-7-11(13(19)17-12)14(20)18-5-3-4-10(6-15)8-18/h7,9-10H,3-5,8H2,1-2H3,(H,16,17,19)/t10-/m1/s1.
What are the key properties of (3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile?
(3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile has a molecular weight of 274.32 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)piperidine-3-carbonitrile is sourced from PubChem (CID 124906952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).