(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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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).