4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

C10H15ClIN3O — CID 136971774

IUPAC4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)N(CCCCl)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15ClIN3O/c1-7(2)15(5-3-4-11)9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyMOLHESULDOUELL-UHFFFAOYSA-N
MW355.61 g/mol
LogP2.22
Rot. Bonds5

About 4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971774) has the molecular formula C10H15ClIN3O and a molecular weight of 355.61 g/mol. Its IUPAC name is 4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971774
Molecular FormulaC10H15ClIN3O
Molecular Weight355.61 g/mol
Exact Mass354.99
IUPAC Name4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)N(CCCCl)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15ClIN3O/c1-7(2)15(5-3-4-11)9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyMOLHESULDOUELL-UHFFFAOYSA-N
XLogP2.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 52.22
H-Bond Donors ≤ 51
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-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772482
5-chloro-4-[3-chloropropyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827324
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-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857325
4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136859491
4-(4-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136902371
4-(butan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136955890
4-(diethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957361
4-(dipropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957384

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136971774) is 4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is CC(C)N(CCCCl)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is MOLHESULDOUELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClIN3O/c1-7(2)15(5-3-4-11)9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14,16).
What are the key properties of 4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 355.61 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).