2-(pyrimidin-4-ylmethylamino)benzonitrile

C12H10N4 — CID 62759502

IUPAC2-(pyrimidin-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCc1ccncn1
InChIInChI=1S/C12H10N4/c13-7-10-3-1-2-4-12(10)15-8-11-5-6-14-9-16-11/h1-6,9,15H,8H2
InChIKeyBMQRABMLDDKYQC-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.96
Rot. Bonds3

About 2-(pyrimidin-4-ylmethylamino)benzonitrile

2-(pyrimidin-4-ylmethylamino)benzonitrile (PubChem CID 62759502) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 2-(pyrimidin-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-(pyrimidin-4-ylmethylamino)benzonitrile
PubChem CID62759502
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name2-(pyrimidin-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCc1ccncn1
InChIInChI=1S/C12H10N4/c13-7-10-3-1-2-4-12(10)15-8-11-5-6-14-9-16-11/h1-6,9,15H,8H2
InChIKeyBMQRABMLDDKYQC-UHFFFAOYSA-N
XLogP1.96
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyrimidin-4-ylmethylamino)benzenesulfonamide
CID 114111495
3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile
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2-phenoxy-N-(pyrimidin-4-ylmethyl)aniline
CID 62758918
2-(thiadiazol-4-ylmethylamino)benzonitrile
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2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile
CID 174785420
3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 107629774
3-chloro-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 62759477
2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]benzonitrile
CID 43234404
2-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43433440
3-(2-cyanoanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 109023302
2-[(3,4-dimethoxy-2-pyridinyl)methylamino]benzonitrile
CID 103172165
2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 107123890

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-4-ylmethylamino)benzonitrile?
The IUPAC name of 2-(pyrimidin-4-ylmethylamino)benzonitrile (CID 62759502) is 2-(pyrimidin-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-(pyrimidin-4-ylmethylamino)benzonitrile?
The canonical SMILES for 2-(pyrimidin-4-ylmethylamino)benzonitrile is N#Cc1ccccc1NCc1ccncn1.
What is the InChIKey of 2-(pyrimidin-4-ylmethylamino)benzonitrile?
The InChIKey is BMQRABMLDDKYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4/c13-7-10-3-1-2-4-12(10)15-8-11-5-6-14-9-16-11/h1-6,9,15H,8H2.
What are the key properties of 2-(pyrimidin-4-ylmethylamino)benzonitrile?
2-(pyrimidin-4-ylmethylamino)benzonitrile has a molecular weight of 210.24 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 62759502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).