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

C11H17ClIN3O — CID 136704115

IUPAC4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCCC(CCCl)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17ClIN3O/c1-2-3-8(4-5-12)6-14-10-9(13)11(17)16-7-15-10/h7-8H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyTZPIEXOFGMIKPJ-UHFFFAOYSA-N
MW369.63 g/mol
LogP2.83
Rot. Bonds7

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

4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136704115) has the molecular formula C11H17ClIN3O and a molecular weight of 369.63 g/mol. Its IUPAC name is 4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136704115
Molecular FormulaC11H17ClIN3O
Molecular Weight369.63 g/mol
Exact Mass369.01
IUPAC Name4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCCC(CCCl)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17ClIN3O/c1-2-3-8(4-5-12)6-14-10-9(13)11(17)16-7-15-10/h7-8H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyTZPIEXOFGMIKPJ-UHFFFAOYSA-N
XLogP2.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136701822
4-[2-(2-aminoethyl)pentylamino]-5-chloro-1H-pyrimidin-6-one
CID 136704106
4-[2-(2-aminoethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704111
5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704114
5-bromo-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704116
4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136747498
4-[[2-(chloromethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136747502
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-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136772457

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one (CID 136704115) is 4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one is CCCC(CCCl)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is TZPIEXOFGMIKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClIN3O/c1-2-3-8(4-5-12)6-14-10-9(13)11(17)16-7-15-10/h7-8H,2-6H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one?
4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 369.63 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136704115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).