4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile

C15H17N5 — CID 80981896

IUPAC4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1c(N)nc(C(C)C)nc1Nc1ccc(C#N)cc1
InChIInChI=1S/C15H17N5/c1-9(2)14-19-13(17)10(3)15(20-14)18-12-6-4-11(8-16)5-7-12/h4-7,9H,1-3H3,(H3,17,18,19,20)
InChIKeyKSJNMRVAHOQBCO-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.11
Rot. Bonds3

About 4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile

4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 80981896) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
PubChem CID80981896
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1c(N)nc(C(C)C)nc1Nc1ccc(C#N)cc1
InChIInChI=1S/C15H17N5/c1-9(2)14-19-13(17)10(3)15(20-14)18-12-6-4-11(8-16)5-7-12/h4-7,9H,1-3H3,(H3,17,18,19,20)
InChIKeyKSJNMRVAHOQBCO-UHFFFAOYSA-N
XLogP3.11
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3,4-dimethylphenyl)-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80977168
5-methyl-2-propan-2-yl-4-N-(4-propylphenyl)pyrimidine-4,6-diamine
CID 80986116
4-[(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80982222
2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801932
2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile
CID 80986631
4-N-(3-bromo-4-methoxyphenyl)-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80982672
5-methyl-4-N-(2-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80976348
N-(4-fluorophenyl)-6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 81006258
5-methyl-4-N-(1-methylpyrazol-3-yl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80992963
4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 80970291
2,5-dimethyl-4-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 80759444
5-methyl-2-propan-2-yl-4-N-(2,4,6-trifluorophenyl)pyrimidine-4,6-diamine
CID 80992552

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile (CID 80981896) is 4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile is Cc1c(N)nc(C(C)C)nc1Nc1ccc(C#N)cc1.
What is the InChIKey of 4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is KSJNMRVAHOQBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-9(2)14-19-13(17)10(3)15(20-14)18-12-6-4-11(8-16)5-7-12/h4-7,9H,1-3H3,(H3,17,18,19,20).
What are the key properties of 4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 267.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80981896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).