3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile

C17H18N6O — CID 109345240

IUPAC3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCN1CCN(C(=O)c2cc(Nc3cccc(C#N)c3)ncn2)CC1
InChIInChI=1S/C17H18N6O/c1-22-5-7-23(8-6-22)17(24)15-10-16(20-12-19-15)21-14-4-2-3-13(9-14)11-18/h2-4,9-10,12H,5-8H2,1H3,(H,19,20,21)
InChIKeyRVPUQAYDMNSFIK-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.48
Rot. Bonds3

About 3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile

3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 109345240) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID109345240
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCN1CCN(C(=O)c2cc(Nc3cccc(C#N)c3)ncn2)CC1
InChIInChI=1S/C17H18N6O/c1-22-5-7-23(8-6-22)17(24)15-10-16(20-12-19-15)21-14-4-2-3-13(9-14)11-18/h2-4,9-10,12H,5-8H2,1H3,(H,19,20,21)
InChIKeyRVPUQAYDMNSFIK-UHFFFAOYSA-N
XLogP1.48
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109353175
[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345181
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
CID 109117337
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345200
[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345219
[6-(2,3-dimethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345153
6-(3-cyanoanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109357156
3-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109208546
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109355648
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341728

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile (CID 109345240) is 3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile is CN1CCN(C(=O)c2cc(Nc3cccc(C#N)c3)ncn2)CC1.
What is the InChIKey of 3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is RVPUQAYDMNSFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-22-5-7-23(8-6-22)17(24)15-10-16(20-12-19-15)21-14-4-2-3-13(9-14)11-18/h2-4,9-10,12H,5-8H2,1H3,(H,19,20,21).
What are the key properties of 3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 109345240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).