4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one

C11H9ClIN3O — CID 136971867

IUPAC4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc(CCl)c2)c1I
InChIInChI=1S/C11H9ClIN3O/c12-5-7-2-1-3-8(4-7)16-10-9(13)11(17)15-6-14-10/h1-4,6H,5H2,(H2,14,15,16,17)
InChIKeyTUTXFYWECOMKJR-UHFFFAOYSA-N
MW361.57 g/mol
LogP2.86
Rot. Bonds3

About 4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one

4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971867) has the molecular formula C11H9ClIN3O and a molecular weight of 361.57 g/mol. Its IUPAC name is 4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971867
Molecular FormulaC11H9ClIN3O
Molecular Weight361.57 g/mol
Exact Mass360.95
IUPAC Name4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc(CCl)c2)c1I
InChIInChI=1S/C11H9ClIN3O/c12-5-7-2-1-3-8(4-7)16-10-9(13)11(17)15-6-14-10/h1-4,6H,5H2,(H2,14,15,16,17)
InChIKeyTUTXFYWECOMKJR-UHFFFAOYSA-N
XLogP2.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 52.86
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-(3-fluoroanilino)-5-iodo-1H-pyrimidin-6-one
CID 136970589
4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one
CID 136989796
5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one
CID 136972081
5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
CID 136970545
4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
CID 136990076
5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 136971247
4-(4-fluoro-3-methylanilino)-5-iodo-1H-pyrimidin-6-one
CID 136971250
5-iodo-4-(quinolin-3-ylamino)-1H-pyrimidin-6-one
CID 136971241
5-iodo-4-(thiophen-3-ylamino)-1H-pyrimidin-6-one
CID 136971396
4-[3-(dimethylamino)-4-methylanilino]-5-iodo-1H-pyrimidin-6-one
CID 136971479
N-[4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]phenyl]acetamide
CID 136970959
5-chloro-4-(3-methylanilino)-1H-pyrimidin-6-one
CID 136970384

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one (CID 136971867) is 4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2cccc(CCl)c2)c1I.
What is the InChIKey of 4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is TUTXFYWECOMKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3O/c12-5-7-2-1-3-8(4-7)16-10-9(13)11(17)15-6-14-10/h1-4,6H,5H2,(H2,14,15,16,17).
What are the key properties of 4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one?
4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 361.57 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).