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

C10H14IN3O2 — CID 136695134

IUPAC4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCC(O)CC2)c1I
InChIInChI=1S/C10H14IN3O2/c11-8-9(12-5-13-10(8)16)14-6-1-3-7(15)4-2-6/h5-7,15H,1-4H2,(H2,12,13,14,16)
InChIKeyNELKSXUMPLHQIP-UHFFFAOYSA-N
MW335.15 g/mol
LogP1.09
Rot. Bonds2

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

4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136695134) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136695134
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCC(O)CC2)c1I
InChIInChI=1S/C10H14IN3O2/c11-8-9(12-5-13-10(8)16)14-6-1-3-7(15)4-2-6/h5-7,15H,1-4H2,(H2,12,13,14,16)
InChIKeyNELKSXUMPLHQIP-UHFFFAOYSA-N
XLogP1.09
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 51.09
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-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136695134) is 4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCC(O)CC2)c1I.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NELKSXUMPLHQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c11-8-9(12-5-13-10(8)16)14-6-1-3-7(15)4-2-6/h5-7,15H,1-4H2,(H2,12,13,14,16).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 335.15 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136695134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).