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

C12H18ClN3O2 — CID 136976111

IUPAC5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(O)CCCCCC2)c1Cl
InChIInChI=1S/C12H18ClN3O2/c13-9-10(15-8-16-11(9)17)14-7-12(18)5-3-1-2-4-6-12/h8,18H,1-7H2,(H2,14,15,16,17)
InChIKeySVUTVIPRPLIDHX-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.92
Rot. Bonds3

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

5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136976111) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136976111
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(O)CCCCCC2)c1Cl
InChIInChI=1S/C12H18ClN3O2/c13-9-10(15-8-16-11(9)17)14-7-12(18)5-3-1-2-4-6-12/h8,18H,1-7H2,(H2,14,15,16,17)
InChIKeySVUTVIPRPLIDHX-UHFFFAOYSA-N
XLogP1.92
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(2-hydroxy-2-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136819393
4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956758
4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one
CID 136956760
5-chloro-4-[(1-hydroxycyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136976079
5-chloro-4-[(1-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976083
5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976093
5-chloro-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976099
5-chloro-4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976105
5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one
CID 136976109
5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136976237
5-chloro-4-[(1-hydroxycyclopentyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136981158
5-bromo-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one
CID 137015507

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one (CID 136976111) is 5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2(O)CCCCCC2)c1Cl.
What is the InChIKey of 5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is SVUTVIPRPLIDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c13-9-10(15-8-16-11(9)17)14-7-12(18)5-3-1-2-4-6-12/h8,18H,1-7H2,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 271.75 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).