4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one

C11H11ClN4O — CID 136989796

IUPAC4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one
SMILESNCc1cccc(Nc2nc[nH]c(=O)c2Cl)c1
InChIInChI=1S/C11H11ClN4O/c12-9-10(14-6-15-11(9)17)16-8-3-1-2-7(4-8)5-13/h1-4,6H,5,13H2,(H2,14,15,16,17)
InChIKeyFOOOPZPWZCZSBH-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.63
Rot. Bonds3

About 4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one

4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136989796) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136989796
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one
SMILESNCc1cccc(Nc2nc[nH]c(=O)c2Cl)c1
InChIInChI=1S/C11H11ClN4O/c12-9-10(14-6-15-11(9)17)16-8-3-1-2-7(4-8)5-13/h1-4,6H,5,13H2,(H2,14,15,16,17)
InChIKeyFOOOPZPWZCZSBH-UHFFFAOYSA-N
XLogP1.63
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one
CID 136972081
5-chloro-4-(3-methylanilino)-1H-pyrimidin-6-one
CID 136970384
5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
CID 136970545
5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one
CID 136970486
4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one
CID 136971867
5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one
CID 136972704
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
CID 136908803
3-(aminomethyl)-N-[3-(aminomethyl)phenyl]aniline
CID 174680323
5-chloro-4-(thiophen-3-ylamino)-1H-pyrimidin-6-one
CID 136971394
5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one
CID 136971055
4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136979125
4-(3-fluoroanilino)-5-iodo-1H-pyrimidin-6-one
CID 136970589

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one (CID 136989796) is 4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one is NCc1cccc(Nc2nc[nH]c(=O)c2Cl)c1.
What is the InChIKey of 4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is FOOOPZPWZCZSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c12-9-10(14-6-15-11(9)17)16-8-3-1-2-7(4-8)5-13/h1-4,6H,5,13H2,(H2,14,15,16,17).
What are the key properties of 4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one?
4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 250.69 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136989796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).