4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one

C11H15ClIN3O — CID 136859491

IUPAC4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1I)C1CCCCC1Cl
InChIInChI=1S/C11H15ClIN3O/c1-16(8-5-3-2-4-7(8)12)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17)
InChIKeyPPXNWLKEEXIVOQ-UHFFFAOYSA-N
MW367.62 g/mol
LogP2.36
Rot. Bonds2

About 4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one

4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136859491) has the molecular formula C11H15ClIN3O and a molecular weight of 367.62 g/mol. Its IUPAC name is 4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136859491
Molecular FormulaC11H15ClIN3O
Molecular Weight367.62 g/mol
Exact Mass366.99
IUPAC Name4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1I)C1CCCCC1Cl
InChIInChI=1S/C11H15ClIN3O/c1-16(8-5-3-2-4-7(8)12)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17)
InChIKeyPPXNWLKEEXIVOQ-UHFFFAOYSA-N
XLogP2.36
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-(6-chlorohexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136755788
4-(5-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136759228
4-[5-chloropentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829850
5-chloro-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859489
5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859490
4-(4-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136902371
4-[2-(2-chloropropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136933994
5-chloro-4-[cyclohexyl(methyl)amino]-1H-pyrimidin-6-one
CID 136970664
4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971774
4-[2-chloroethyl(cyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971780
5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136971786
4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971788

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136859491) is 4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one is CN(c1nc[nH]c(=O)c1I)C1CCCCC1Cl.
What is the InChIKey of 4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is PPXNWLKEEXIVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClIN3O/c1-16(8-5-3-2-4-7(8)12)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17).
What are the key properties of 4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 367.62 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136859491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).