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

C8H11ClIN3O — CID 136971927

IUPAC4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(CCl)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11ClIN3O/c1-5(2-9)3-11-7-6(10)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyAQHFEIBIXLVKCC-UHFFFAOYSA-N
MW327.55 g/mol
LogP1.66
Rot. Bonds4

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

4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971927) has the molecular formula C8H11ClIN3O and a molecular weight of 327.55 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971927
Molecular FormulaC8H11ClIN3O
Molecular Weight327.55 g/mol
Exact Mass326.96
IUPAC Name4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(CCl)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11ClIN3O/c1-5(2-9)3-11-7-6(10)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyAQHFEIBIXLVKCC-UHFFFAOYSA-N
XLogP1.66
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136971927) is 4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one is CC(CCl)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is AQHFEIBIXLVKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClIN3O/c1-5(2-9)3-11-7-6(10)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 327.55 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).