4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile

C17H20N6 — CID 25131232

IUPAC4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)nc(N)nc1N1CCN(C)CC1
InChIInChI=1S/C17H20N6/c1-12-15(14-5-3-13(11-18)4-6-14)20-17(19)21-16(12)23-9-7-22(2)8-10-23/h3-6H,7-10H2,1-2H3,(H2,19,20,21)
InChIKeyIJNQMDBYMJTFDZ-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.66
Rot. Bonds2

About 4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile

4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 25131232) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
PubChem CID25131232
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)nc(N)nc1N1CCN(C)CC1
InChIInChI=1S/C17H20N6/c1-12-15(14-5-3-13(11-18)4-6-14)20-17(19)21-16(12)23-9-7-22(2)8-10-23/h3-6H,7-10H2,1-2H3,(H2,19,20,21)
InChIKeyIJNQMDBYMJTFDZ-UHFFFAOYSA-N
XLogP1.66
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-Pyrimidinediamine, 6-hexyl-5-phenyl-
CID 9881905
6-Ethyl-5-(4-methylphenyl)pyrimidine-2,4-diamine
CID 11020649
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
4-Amino-2,6-diphenylpyrimidine-5-carbonitrile
CID 2303947
4-(Methylamino)-2,6-diphenylpyrimidine-5-carbonitrile
CID 1480496
3-Pyridinecarbonitrile, 4-(dimethylamino)-6-methyl-2-((phenylmethyl)amino)-
CID 660897
5-(4-Tert-butylphenyl)-6-ethylpyrimidine-2,4-diamine
CID 10945514
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
5-(Aminomethyl)-6-(4-methylphenyl)-2-phenylpyrimidin-4-amine
CID 10171676
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)benzonitrile
CID 11256439
4-(3-Piperidin-1-Ylpropyl)-6-[3-(Trifluoromethyl)phenyl]pyrimidine-2-Carbonitrile
CID 11516307

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile (CID 25131232) is 4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile is Cc1c(-c2ccc(C#N)cc2)nc(N)nc1N1CCN(C)CC1.
What is the InChIKey of 4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is IJNQMDBYMJTFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-12-15(14-5-3-13(11-18)4-6-14)20-17(19)21-16(12)23-9-7-22(2)8-10-23/h3-6H,7-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 308.39 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 25131232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).