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

C9H12IN3O2 — CID 136956669

IUPAC4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C2CC2)c1I
InChIInChI=1S/C9H12IN3O2/c10-7-8(12-4-13-9(7)15)11-3-6(14)5-1-2-5/h4-6,14H,1-3H2,(H2,11,12,13,15)
InChIKeyJVKGAUYBLVJVPI-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.56
Rot. Bonds4

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

4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956669) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956669
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C2CC2)c1I
InChIInChI=1S/C9H12IN3O2/c10-7-8(12-4-13-9(7)15)11-3-6(14)5-1-2-5/h4-6,14H,1-3H2,(H2,11,12,13,15)
InChIKeyJVKGAUYBLVJVPI-UHFFFAOYSA-N
XLogP0.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703826
4-[(2-hydroxy-4-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703835
4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703837
4-(3-hydroxy-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136749167
4-[(3-ethyl-2-hydroxypentyl)amino]-1H-pyrimidin-6-one
CID 136817758
4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817761
4-(4-hydroxypentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136902425
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136949428
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956303
5-bromo-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136956671
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136956672
4-[(3-hydroxycyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956892

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136956669) is 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(O)C2CC2)c1I.
What is the InChIKey of 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is JVKGAUYBLVJVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c10-7-8(12-4-13-9(7)15)11-3-6(14)5-1-2-5/h4-6,14H,1-3H2,(H2,11,12,13,15).
What are the key properties of 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 321.12 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).