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

C12H11ClN4O — CID 62760610

IUPAC4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide
SMILESNC(=O)c1ccc(Cl)c(NCc2ccncn2)c1
InChIInChI=1S/C12H11ClN4O/c13-10-2-1-8(12(14)18)5-11(10)16-6-9-3-4-15-7-17-9/h1-5,7,16H,6H2,(H2,14,18)
InChIKeyYKVPWRCZUPUOTM-UHFFFAOYSA-N
MW262.70 g/mol
LogP1.84
Rot. Bonds4

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

4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide (PubChem CID 62760610) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide.

Molecular Properties

Compound Name4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide
PubChem CID62760610
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide
SMILESNC(=O)c1ccc(Cl)c(NCc2ccncn2)c1
InChIInChI=1S/C12H11ClN4O/c13-10-2-1-8(12(14)18)5-11(10)16-6-9-3-4-15-7-17-9/h1-5,7,16H,6H2,(H2,14,18)
InChIKeyYKVPWRCZUPUOTM-UHFFFAOYSA-N
XLogP1.84
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(6-methyl-3-pyridinyl)methylamino]benzamide
CID 104821854
4-chloro-3-[(1-ethylimidazol-2-yl)methylamino]benzamide
CID 62356563
4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43679399
4-chloro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzamide
CID 62741784
4-chloro-3-[(2,3-dichlorophenyl)methylamino]benzamide
CID 43679408
N-ethyl-4-methyl-3-(pyrimidin-4-ylmethylamino)benzamide
CID 62748907
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
CID 6471733
4-chloro-3-[(3-chloro-4-methylphenyl)methylamino]benzamide
CID 106816294
4-chloro-3-(furan-2-ylmethylamino)benzamide
CID 43679459
4-chloro-3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]benzamide
CID 79881862
2-chloro-N-methyl-5-(pyrimidin-4-ylmethylamino)benzamide
CID 55109869
4-(pyrimidin-4-ylmethylamino)benzoic acid
CID 55210671

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide?
The IUPAC name of 4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide (CID 62760610) is 4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide.
What is the SMILES notation for 4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide?
The canonical SMILES for 4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide is NC(=O)c1ccc(Cl)c(NCc2ccncn2)c1.
What is the InChIKey of 4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide?
The InChIKey is YKVPWRCZUPUOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O/c13-10-2-1-8(12(14)18)5-11(10)16-6-9-3-4-15-7-17-9/h1-5,7,16H,6H2,(H2,14,18).
What are the key properties of 4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide?
4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide has a molecular weight of 262.70 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pyrimidin-4-ylmethylamino)benzamide is sourced from PubChem (CID 62760610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).