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

C11H18IN3O2 — CID 136703826

IUPAC4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(C)CC(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H18IN3O2/c1-11(2,3)4-7(16)5-13-9-8(12)10(17)15-6-14-9/h6-7,16H,4-5H2,1-3H3,(H2,13,14,15,17)
InChIKeyQODNSYBBLWZYQK-UHFFFAOYSA-N
MW351.19 g/mol
LogP1.58
Rot. Bonds4

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

4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136703826) has the molecular formula C11H18IN3O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136703826
Molecular FormulaC11H18IN3O2
Molecular Weight351.19 g/mol
Exact Mass351.04
IUPAC Name4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(C)CC(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H18IN3O2/c1-11(2,3)4-7(16)5-13-9-8(12)10(17)15-6-14-9/h6-7,16H,4-5H2,1-3H3,(H2,13,14,15,17)
InChIKeyQODNSYBBLWZYQK-UHFFFAOYSA-N
XLogP1.58
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 51.58
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-(2,3-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956815
4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956079
4-[(2-amino-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 137003223
4-[[2-(dimethylamino)-2-methylpropyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136956500
4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971924
5-chloro-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136977253
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylacetamide
CID 136993962
4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136857372
5-amino-4-[(2-amino-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136961736
4-(3-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136972130
5-amino-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703841
1-[(5-iodopyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol
CID 104843838

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136703826) is 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one is CC(C)(C)CC(O)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is QODNSYBBLWZYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3O2/c1-11(2,3)4-7(16)5-13-9-8(12)10(17)15-6-14-9/h6-7,16H,4-5H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 351.19 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136703826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).