4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

C9H14IN3O2 — CID 136956928

IUPAC4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)C(CO)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-5(2)6(3-14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)
InChIKeyDZYOCOBTYGJDQG-UHFFFAOYSA-N
MW323.13 g/mol
LogP0.80
Rot. Bonds4

About 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956928) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956928
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)C(CO)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-5(2)6(3-14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)
InChIKeyDZYOCOBTYGJDQG-UHFFFAOYSA-N
XLogP0.80
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-hydroxy-4-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703835
4-(4-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772471
4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817761
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136824075
4-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136847966
4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136847975
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136866840
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136870610
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136871933
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901120
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136949428
5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949430

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136956928) is 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is CC(C)C(CO)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DZYOCOBTYGJDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-5(2)6(3-14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15).
What are the key properties of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).