5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one

C12H18ClN3O — CID 136970851

IUPAC5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1Cl)C1CCCCCC1
InChIInChI=1S/C12H18ClN3O/c1-16(9-6-4-2-3-5-7-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17)
InChIKeyKTNAPWPHJPIMRH-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.58
Rot. Bonds2

About 5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one (PubChem CID 136970851) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one
PubChem CID136970851
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1Cl)C1CCCCCC1
InChIInChI=1S/C12H18ClN3O/c1-16(9-6-4-2-3-5-7-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17)
InChIKeyKTNAPWPHJPIMRH-UHFFFAOYSA-N
XLogP2.58
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731496
4-(6-aminohexylamino)-5-chloro-1H-pyrimidin-6-one
CID 136755778
4-[(2-aminocyclohexyl)-methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136807852
4-[5-aminopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136829851
4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136850113
5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one
CID 136878592
4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
CID 136902402
5-chloro-4-(2-ethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136970375
5-chloro-4-(2-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136970378
5-chloro-4-[cyclohexyl(methyl)amino]-1H-pyrimidin-6-one
CID 136970664
5-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136970666
5-chloro-4-[cyclohexyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970669

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one (CID 136970851) is 5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one is CN(c1nc[nH]c(=O)c1Cl)C1CCCCCC1.
What is the InChIKey of 5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one?
The InChIKey is KTNAPWPHJPIMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-16(9-6-4-2-3-5-7-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17).
What are the key properties of 5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one has a molecular weight of 255.75 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136970851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).