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

C13H21N3O3 — CID 136976113

IUPAC4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC2(O)CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C13H21N3O3/c1-19-10-11(15-9-16-12(10)17)14-8-13(18)6-4-2-3-5-7-13/h9,18H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyPZISXOASYYNRGL-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.28
Rot. Bonds4

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

4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136976113) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136976113
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC2(O)CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C13H21N3O3/c1-19-10-11(15-9-16-12(10)17)14-8-13(18)6-4-2-3-5-7-13/h9,18H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyPZISXOASYYNRGL-UHFFFAOYSA-N
XLogP1.28
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2-hydroxyethyl)pentylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136704103
4-[(2-hydroxy-2-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136819386
4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136868756
4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956758
4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one
CID 136956760
1-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid
CID 136972264
4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136975430
4-[(2-ethyl-2-hydroxybutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136976075
4-[(1-hydroxycyclopentyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976080
4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976089
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976095
4-[(1-hydroxy-3-methylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976101

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one (CID 136976113) is 4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCC2(O)CCCCCC2)nc[nH]c1=O.
What is the InChIKey of 4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is PZISXOASYYNRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-19-10-11(15-9-16-12(10)17)14-8-13(18)6-4-2-3-5-7-13/h9,18H,2-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 267.33 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136976113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).