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

C7H9ClIN3O — CID 136971785

IUPAC4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(CCCl)c1nc[nH]c(=O)c1I
InChIInChI=1S/C7H9ClIN3O/c1-12(3-2-8)6-5(9)7(13)11-4-10-6/h4H,2-3H2,1H3,(H,10,11,13)
InChIKeyRWNBMTFKPKAWDO-UHFFFAOYSA-N
MW313.53 g/mol
LogP1.05
Rot. Bonds3

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

4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971785) has the molecular formula C7H9ClIN3O and a molecular weight of 313.53 g/mol. Its IUPAC name is 4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971785
Molecular FormulaC7H9ClIN3O
Molecular Weight313.53 g/mol
Exact Mass312.95
IUPAC Name4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(CCCl)c1nc[nH]c(=O)c1I
InChIInChI=1S/C7H9ClIN3O/c1-12(3-2-8)6-5(9)7(13)11-4-10-6/h4H,2-3H2,1H3,(H,10,11,13)
InChIKeyRWNBMTFKPKAWDO-UHFFFAOYSA-N
XLogP1.05
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 51.05
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-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737826
4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737832
4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772482
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
6-(Ethylamino)-5-iodopyrimidin-4(3H)-one
CID 136914103
4-(diethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957361
4-[ethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957447
5-iodo-4-[methyl(propyl)amino]-1H-pyrimidin-6-one
CID 136957454
5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136970685
4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971774
4-[butyl(2-chloroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136971775

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136971785) is 4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one is CN(CCCl)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is RWNBMTFKPKAWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClIN3O/c1-12(3-2-8)6-5(9)7(13)11-4-10-6/h4H,2-3H2,1H3,(H,10,11,13).
What are the key properties of 4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 313.53 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).