4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one

C12H19ClN4O — CID 136980157

IUPAC4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one
SMILESNCC1CCC(CNc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H19ClN4O/c13-10-11(16-7-17-12(10)18)15-6-9-3-1-8(5-14)2-4-9/h7-9H,1-6,14H2,(H2,15,16,17,18)
InChIKeyJUAURFRUDVIBQO-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.60
Rot. Bonds4

About 4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one

4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136980157) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136980157
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one
SMILESNCC1CCC(CNc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H19ClN4O/c13-10-11(16-7-17-12(10)18)15-6-9-3-1-8(5-14)2-4-9/h7-9H,1-6,14H2,(H2,15,16,17,18)
InChIKeyJUAURFRUDVIBQO-UHFFFAOYSA-N
XLogP1.60
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(aminomethyl)cyclohexyl]methylamino]-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-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136978823
5-chloro-4-(oxolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136974507
5-chloro-4-[(3-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136823134
5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one
CID 136971931
5-chloro-4-(2-cyclopentylethylamino)-1H-pyrimidin-6-one
CID 136974194
5-chloro-4-[2-(4-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one
CID 136975879
4-[(3-amino-2,2-dimethylpropyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137008656
5-chloro-4-[(1-methylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136975083
5-chloro-4-[(4-ethylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136974790
5-chloro-4-(cyclobutylamino)-1H-pyrimidin-6-one
CID 136975373
5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one
CID 136971845
5-bromo-4-(piperidin-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136977748

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one (CID 136980157) is 4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one is NCC1CCC(CNc2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is JUAURFRUDVIBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c13-10-11(16-7-17-12(10)18)15-6-9-3-1-8(5-14)2-4-9/h7-9H,1-6,14H2,(H2,15,16,17,18).
What are the key properties of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one?
4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 270.76 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136980157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).