6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one

C14H9ClIN3O — CID 114583874

IUPAC6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1ccc2ncccc2c1
InChIInChI=1S/C14H9ClIN3O/c15-13-12(16)14(20)19(8-18-13)7-9-3-4-11-10(6-9)2-1-5-17-11/h1-6,8H,7H2
InChIKeyHREISCFJQXMZSM-UHFFFAOYSA-N
MW397.60 g/mol
LogP3.10
Rot. Bonds2

About 6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one

6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one (PubChem CID 114583874) has the molecular formula C14H9ClIN3O and a molecular weight of 397.60 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one
PubChem CID114583874
Molecular FormulaC14H9ClIN3O
Molecular Weight397.60 g/mol
Exact Mass396.95
IUPAC Name6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1ccc2ncccc2c1
InChIInChI=1S/C14H9ClIN3O/c15-13-12(16)14(20)19(8-18-13)7-9-3-4-11-10(6-9)2-1-5-17-11/h1-6,8H,7H2
InChIKeyHREISCFJQXMZSM-UHFFFAOYSA-N
XLogP3.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114584111
2-(quinolin-6-ylmethyl)isoindole-1,3-dione
CID 23079294
4-iodo-3-methyl-1-(quinolin-6-ylmethyl)pyrazol-5-amine
CID 63968075
6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 114584007
6-[(5-pyridin-4-ylimidazo[4,5-b]pyrazin-3-yl)methyl]quinoline
CID 86566652
6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one
CID 114583947
3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339985
6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 114584062
6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
CID 114583825
1-(quinolin-6-ylmethyl)pyrazole-4-sulfonyl chloride
CID 82913308
6-(2-chloroethyl)quinoline
CID 53404433
3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one
CID 114583838

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one (CID 114583874) is 6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one is O=c1c(I)c(Cl)ncn1Cc1ccc2ncccc2c1.
What is the InChIKey of 6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one?
The InChIKey is HREISCFJQXMZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClIN3O/c15-13-12(16)14(20)19(8-18-13)7-9-3-4-11-10(6-9)2-1-5-17-11/h1-6,8H,7H2.
What are the key properties of 6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one?
6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one has a molecular weight of 397.60 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 114583874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).