3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile

C12H9ClN4 — CID 107807226

IUPAC3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccncn2)c(Cl)c1
InChIInChI=1S/C12H9ClN4/c13-11-5-9(6-14)1-2-12(11)16-7-10-3-4-15-8-17-10/h1-5,8,16H,7H2
InChIKeyCRJSDQYGCOTRJU-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.61
Rot. Bonds3

About 3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile

3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile (PubChem CID 107807226) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile
PubChem CID107807226
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccncn2)c(Cl)c1
InChIInChI=1S/C12H9ClN4/c13-11-5-9(6-14)1-2-12(11)16-7-10-3-4-15-8-17-10/h1-5,8,16H,7H2
InChIKeyCRJSDQYGCOTRJU-UHFFFAOYSA-N
XLogP2.61
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 64532464
2-(pyrimidin-4-ylmethylamino)benzonitrile
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CID 63092929
3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 63092764
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
3-chloro-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 62759477
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
2,4-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 62759682
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 114003414
3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile
CID 107807535

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile (CID 107807226) is 3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2ccncn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile?
The InChIKey is CRJSDQYGCOTRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c13-11-5-9(6-14)1-2-12(11)16-7-10-3-4-15-8-17-10/h1-5,8,16H,7H2.
What are the key properties of 3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile?
3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile has a molecular weight of 244.69 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 107807226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).