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

C11H18IN3O2 — CID 136817761

IUPAC4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)C(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H18IN3O2/c1-3-7(4-2)8(16)5-13-10-9(12)11(17)15-6-14-10/h6-8,16H,3-5H2,1-2H3,(H2,13,14,15,17)
InChIKeyNJFCEUPKCBDIRZ-UHFFFAOYSA-N
MW351.19 g/mol
LogP1.58
Rot. Bonds6

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

4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136817761) has the molecular formula C11H18IN3O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136817761
Molecular FormulaC11H18IN3O2
Molecular Weight351.19 g/mol
Exact Mass351.04
IUPAC Name4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)C(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H18IN3O2/c1-3-7(4-2)8(16)5-13-10-9(12)11(17)15-6-14-10/h6-8,16H,3-5H2,1-2H3,(H2,13,14,15,17)
InChIKeyNJFCEUPKCBDIRZ-UHFFFAOYSA-N
XLogP1.58
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703826
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703828
5-chloro-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703834
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
5-bromo-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703838
4-[(2-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136703840
5-amino-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703841
4-[2-(2-hydroxyethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704099
4-(3-hydroxy-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136749167
4-[4-(1-hydroxyethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136772452
4-[(3-ethyl-2-hydroxypentyl)amino]-1H-pyrimidin-6-one
CID 136817758

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136817761) is 4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one is CCC(CC)C(O)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NJFCEUPKCBDIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3O2/c1-3-7(4-2)8(16)5-13-10-9(12)11(17)15-6-14-10/h6-8,16H,3-5H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 351.19 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136817761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).