4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one

C11H17ClIN3O — CID 136864245

IUPAC4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)(CCl)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17ClIN3O/c1-3-11(4-2,5-12)6-14-9-8(13)10(17)16-7-15-9/h7H,3-6H2,1-2H3,(H2,14,15,16,17)
InChIKeyRDHBRWFCFVQNCX-UHFFFAOYSA-N
MW369.63 g/mol
LogP2.83
Rot. Bonds6

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

4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136864245) has the molecular formula C11H17ClIN3O and a molecular weight of 369.63 g/mol. Its IUPAC name is 4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136864245
Molecular FormulaC11H17ClIN3O
Molecular Weight369.63 g/mol
Exact Mass369.01
IUPAC Name4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)(CCl)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17ClIN3O/c1-3-11(4-2,5-12)6-14-9-8(13)10(17)16-7-15-9/h7H,3-6H2,1-2H3,(H2,14,15,16,17)
InChIKeyRDHBRWFCFVQNCX-UHFFFAOYSA-N
XLogP2.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.63
LogP ≤ 52.83
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-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136749172
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
4-(5-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136759228
4-(2,2-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136768844
4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136772457
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-[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-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136864245) is 4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one is CCC(CC)(CCl)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is RDHBRWFCFVQNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClIN3O/c1-3-11(4-2,5-12)6-14-9-8(13)10(17)16-7-15-9/h7H,3-6H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 369.63 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136864245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).