4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one

C11H15ClIN3O — CID 136971780

IUPAC4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)C2CCCC2)c1I
InChIInChI=1S/C11H15ClIN3O/c12-5-6-16(8-3-1-2-4-8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17)
InChIKeyJGUJDLJOGDVONK-UHFFFAOYSA-N
MW367.62 g/mol
LogP2.36
Rot. Bonds4

About 4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971780) has the molecular formula C11H15ClIN3O and a molecular weight of 367.62 g/mol. Its IUPAC name is 4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971780
Molecular FormulaC11H15ClIN3O
Molecular Weight367.62 g/mol
Exact Mass366.99
IUPAC Name4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)C2CCCC2)c1I
InChIInChI=1S/C11H15ClIN3O/c12-5-6-16(8-3-1-2-4-8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17)
InChIKeyJGUJDLJOGDVONK-UHFFFAOYSA-N
XLogP2.36
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.62
LogP ≤ 52.36
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-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758184
4-(5-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136759228
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-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136859491
4-(cyclopentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136914102
5-chloro-4-(2-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136970378
5-iodo-4-(2-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136970380
5-chloro-4-[cyclopentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136970735
4-[cyclopentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970737
5-chloro-4-[cyclopentyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970783

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136971780) is 4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCCl)C2CCCC2)c1I.
What is the InChIKey of 4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is JGUJDLJOGDVONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClIN3O/c12-5-6-16(8-3-1-2-4-8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17).
What are the key properties of 4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 367.62 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).