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

C12H18IN3O2 — CID 136956758

IUPAC4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(O)CCCCCC2)c1I
InChIInChI=1S/C12H18IN3O2/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)
InChIKeyZJLRHBMXVBSJEP-UHFFFAOYSA-N
MW363.20 g/mol
LogP1.87
Rot. Bonds3

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

4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956758) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956758
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(O)CCCCCC2)c1I
InChIInChI=1S/C12H18IN3O2/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)
InChIKeyZJLRHBMXVBSJEP-UHFFFAOYSA-N
XLogP1.87
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136956758) is 4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2(O)CCCCCC2)c1I.
What is the InChIKey of 4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZJLRHBMXVBSJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/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 4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 363.20 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).