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

C9H12IN3O2 — CID 136957308

IUPAC4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCC2)c1I
InChIInChI=1S/C9H12IN3O2/c10-6-7(11-5-12-8(6)15)13-9(4-14)2-1-3-9/h5,14H,1-4H2,(H2,11,12,13,15)
InChIKeyVGWJBOAMSAOGBW-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.70
Rot. Bonds3

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

4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957308) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957308
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCC2)c1I
InChIInChI=1S/C9H12IN3O2/c10-6-7(11-5-12-8(6)15)13-9(4-14)2-1-3-9/h5,14H,1-4H2,(H2,11,12,13,15)
InChIKeyVGWJBOAMSAOGBW-UHFFFAOYSA-N
XLogP0.70
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.70
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-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136730477
4-[(1-hydroxy-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136849678
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136866840
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136871933
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
4-[[1-(hydroxymethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136956565
4-[(3-hydroxycyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956892
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956928
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957038
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957254
4-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957296

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136957308) is 4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2(CO)CCC2)c1I.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VGWJBOAMSAOGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c10-6-7(11-5-12-8(6)15)13-9(4-14)2-1-3-9/h5,14H,1-4H2,(H2,11,12,13,15).
What are the key properties of 4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 321.12 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).