4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one

C11H16IN3O2 — CID 136957107

IUPAC4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCCCC2O)c1I
InChIInChI=1S/C11H16IN3O2/c12-9-10(13-6-14-11(9)17)15-7-4-2-1-3-5-8(7)16/h6-8,16H,1-5H2,(H2,13,14,15,17)
InChIKeyDHBPEQPUOQZXGW-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.48
Rot. Bonds2

About 4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957107) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957107
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCCCC2O)c1I
InChIInChI=1S/C11H16IN3O2/c12-9-10(13-6-14-11(9)17)15-7-4-2-1-3-5-8(7)16/h6-8,16H,1-5H2,(H2,13,14,15,17)
InChIKeyDHBPEQPUOQZXGW-UHFFFAOYSA-N
XLogP1.48
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.48
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-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136957107) is 4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCCCCC2O)c1I.
What is the InChIKey of 4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DHBPEQPUOQZXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c12-9-10(13-6-14-11(9)17)15-7-4-2-1-3-5-8(7)16/h6-8,16H,1-5H2,(H2,13,14,15,17).
What are the key properties of 4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 349.17 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxycycloheptyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).