1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile

C16H19N5O — CID 137196543

IUPAC1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CN2CCCC(c3cc(=O)[nH]cn3)C2)cc1C#N
InChIInChI=1S/C16H19N5O/c1-20-8-12(5-14(20)7-17)9-21-4-2-3-13(10-21)15-6-16(22)19-11-18-15/h5-6,8,11,13H,2-4,9-10H2,1H3,(H,18,19,22)
InChIKeyNBLKRBJWSCDHBT-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.36
Rot. Bonds3

About 1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile

1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile (PubChem CID 137196543) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
PubChem CID137196543
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CN2CCCC(c3cc(=O)[nH]cn3)C2)cc1C#N
InChIInChI=1S/C16H19N5O/c1-20-8-12(5-14(20)7-17)9-21-4-2-3-13(10-21)15-6-16(22)19-11-18-15/h5-6,8,11,13H,2-4,9-10H2,1H3,(H,18,19,22)
InChIKeyNBLKRBJWSCDHBT-UHFFFAOYSA-N
XLogP1.36
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile (CID 137196543) is 1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile is Cn1cc(CN2CCCC(c3cc(=O)[nH]cn3)C2)cc1C#N.
What is the InChIKey of 1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The InChIKey is NBLKRBJWSCDHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-20-8-12(5-14(20)7-17)9-21-4-2-3-13(10-21)15-6-16(22)19-11-18-15/h5-6,8,11,13H,2-4,9-10H2,1H3,(H,18,19,22).
What are the key properties of 1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 137196543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).