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

C14H13ClN2O2 — CID 114582018

IUPAC6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CC1CCOc2ccccc21
InChIInChI=1S/C14H13ClN2O2/c15-13-7-14(18)17(9-16-13)8-10-5-6-19-12-4-2-1-3-11(10)12/h1-4,7,9-10H,5-6,8H2
InChIKeyXAGVXFPSDRMOKR-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.46
Rot. Bonds2

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

6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one (PubChem CID 114582018) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one
PubChem CID114582018
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CC1CCOc2ccccc21
InChIInChI=1S/C14H13ClN2O2/c15-13-7-14(18)17(9-16-13)8-10-5-6-19-12-4-2-1-3-11(10)12/h1-4,7,9-10H,5-6,8H2
InChIKeyXAGVXFPSDRMOKR-UHFFFAOYSA-N
XLogP2.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one
CID 114583740
6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylpyrimidin-4-one
CID 114581590
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole
CID 104772475
6-chloro-3-(cyclopropylmethyl)pyrimidin-4-one
CID 114582159
1-(3,4-dihydro-2H-chromen-4-ylmethyl)imidazole-2-carbaldehyde
CID 104769066
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-propan-2-ylimidazole
CID 104771549
6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114583853
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)imidazol-2-yl]ethanamine
CID 104771079
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-propylimidazole
CID 104771550
1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazol-3-amine
CID 104768448
N-[[1-(3,4-dihydro-2H-chromen-4-ylmethyl)imidazol-2-yl]methyl]ethanamine
CID 104769087
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 104768768

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one (CID 114582018) is 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one is O=c1cc(Cl)ncn1CC1CCOc2ccccc21.
What is the InChIKey of 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one?
The InChIKey is XAGVXFPSDRMOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c15-13-7-14(18)17(9-16-13)8-10-5-6-19-12-4-2-1-3-11(10)12/h1-4,7,9-10H,5-6,8H2.
What are the key properties of 6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one?
6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one has a molecular weight of 276.72 g/mol, XLogP of 2.46, 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)pyrimidin-4-one is sourced from PubChem (CID 114582018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).