4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one

C9H13ClIN3O — CID 136971953

IUPAC4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCC(CCCCl)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13ClIN3O/c1-6(3-2-4-10)14-8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyAUDHWZLCKBVCLE-UHFFFAOYSA-N
MW341.58 g/mol
LogP2.19
Rot. Bonds5

About 4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one

4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971953) has the molecular formula C9H13ClIN3O and a molecular weight of 341.58 g/mol. Its IUPAC name is 4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136971953
Molecular FormulaC9H13ClIN3O
Molecular Weight341.58 g/mol
Exact Mass340.98
IUPAC Name4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCC(CCCCl)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13ClIN3O/c1-6(3-2-4-10)14-8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyAUDHWZLCKBVCLE-UHFFFAOYSA-N
XLogP2.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 52.19
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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Related Compounds

4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704115
4-(6-chlorohexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136755788
4-[(1-chloro-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136757492
5-chloro-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759226
4-(5-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136759228
4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772482
4-[(2-chloro-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817749
4-[3-chloropropyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827326
4-[2-chloroethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827332
4-[5-chloropentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829850
4-[(1-chloro-4-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136848619
4-[(1-chloro-4,4-dimethylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136848623

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one (CID 136971953) is 4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one is CC(CCCCl)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is AUDHWZLCKBVCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClIN3O/c1-6(3-2-4-10)14-8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 341.58 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).