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

C8H12IN3O2 — CID 136956791

IUPAC4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(CO)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2/c1-5(3-13)2-10-7-6(9)8(14)12-4-11-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyBMTDZGGLKMRAHT-UHFFFAOYSA-N
MW309.11 g/mol
LogP0.41
Rot. Bonds4

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

4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956791) has the molecular formula C8H12IN3O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956791
Molecular FormulaC8H12IN3O2
Molecular Weight309.11 g/mol
Exact Mass309.00
IUPAC Name4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(CO)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2/c1-5(3-13)2-10-7-6(9)8(14)12-4-11-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyBMTDZGGLKMRAHT-UHFFFAOYSA-N
XLogP0.41
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 50.41
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-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136849688
2-(3-hydroxypropylamino)-5-iodo-4-methyl-1H-pyrimidin-6-one
CID 135571655
5-iodo-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136689231
4-[3-(2-hydroxyethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730528
4-(4-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772471
4-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136847966
4-[(1-hydroxy-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136849678
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857356
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136864264
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-(4-hydroxypentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136902425

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136956791) is 4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one is CC(CO)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BMTDZGGLKMRAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O2/c1-5(3-13)2-10-7-6(9)8(14)12-4-11-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14).
What are the key properties of 4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 309.11 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).