4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile

C19H17N5 — CID 112890119

IUPAC4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H17N5/c1-14-3-2-4-16(11-14)13-22-18-9-10-21-19(24-18)23-17-7-5-15(12-20)6-8-17/h2-11H,13H2,1H3,(H2,21,22,23,24)
InChIKeyBHJRZRQXHTXNKU-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.01
Rot. Bonds5

About 4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112890119) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID112890119
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H17N5/c1-14-3-2-4-16(11-14)13-22-18-9-10-21-19(24-18)23-17-7-5-15(12-20)6-8-17/h2-11H,13H2,1H3,(H2,21,22,23,24)
InChIKeyBHJRZRQXHTXNKU-UHFFFAOYSA-N
XLogP4.01
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(4-methylphenyl)-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890029
4-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112892516
4-N-[(3-methylphenyl)methyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889977
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112882981
4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112919557
4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112890121
4-N-[(3-methylphenyl)methyl]-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882676
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112897214
4-[[4-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112916468
4-N-[(4-methylphenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112890302
4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56675188

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (CID 112890119) is 4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is Cc1cccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BHJRZRQXHTXNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-14-3-2-4-16(11-14)13-22-18-9-10-21-19(24-18)23-17-7-5-15(12-20)6-8-17/h2-11H,13H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112890119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).