6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one

C14H12ClIN2O2 — CID 114583740

IUPAC6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1CCOc2ccccc21
InChIInChI=1S/C14H12ClIN2O2/c15-13-12(16)14(19)18(8-17-13)7-9-5-6-20-11-4-2-1-3-10(9)11/h1-4,8-9H,5-7H2
InChIKeyKIMZWTGSSKRAIB-UHFFFAOYSA-N
MW402.62 g/mol
LogP3.07
Rot. Bonds2

About 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one

6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one (PubChem CID 114583740) has the molecular formula C14H12ClIN2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one
PubChem CID114583740
Molecular FormulaC14H12ClIN2O2
Molecular Weight402.62 g/mol
Exact Mass401.96
IUPAC Name6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1CCOc2ccccc21
InChIInChI=1S/C14H12ClIN2O2/c15-13-12(16)14(19)18(8-17-13)7-9-5-6-20-11-4-2-1-3-10(9)11/h1-4,8-9H,5-7H2
InChIKeyKIMZWTGSSKRAIB-UHFFFAOYSA-N
XLogP3.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 53.07
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-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114583853
6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one
CID 114582018
6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114583850
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole
CID 104772475
6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one
CID 114584146
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)imidazol-2-yl]ethanamine
CID 104771079
1-(3,4-dihydro-2H-chromen-4-ylmethyl)imidazole-2-carbaldehyde
CID 104769066
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-propan-2-ylimidazole
CID 104771549
(4R)-4-(iodomethyl)-3,4-dihydro-2H-chromene
CID 92908096
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-propylimidazole
CID 104771550

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one (CID 114583740) is 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1CC1CCOc2ccccc21.
What is the InChIKey of 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one?
The InChIKey is KIMZWTGSSKRAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2O2/c15-13-12(16)14(19)18(8-17-13)7-9-5-6-20-11-4-2-1-3-10(9)11/h1-4,8-9H,5-7H2.
What are the key properties of 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one?
6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one has a molecular weight of 402.62 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).