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

C12H20N4O2 — CID 136976109

IUPAC5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCC2(O)CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H20N4O2/c13-9-10(15-8-16-11(9)17)14-7-12(18)5-3-1-2-4-6-12/h8,18H,1-7,13H2,(H2,14,15,16,17)
InChIKeyFBQSMWUVJZVTIL-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.85
Rot. Bonds3

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

5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136976109) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136976109
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCC2(O)CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H20N4O2/c13-9-10(15-8-16-11(9)17)14-7-12(18)5-3-1-2-4-6-12/h8,18H,1-7,13H2,(H2,14,15,16,17)
InChIKeyFBQSMWUVJZVTIL-UHFFFAOYSA-N
XLogP0.85
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one (CID 136976109) is 5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one is Nc1c(NCC2(O)CCCCCC2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is FBQSMWUVJZVTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c13-9-10(15-8-16-11(9)17)14-7-12(18)5-3-1-2-4-6-12/h8,18H,1-7,13H2,(H2,14,15,16,17).
What are the key properties of 5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one?
5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 252.32 g/mol, XLogP of 0.85, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).