methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate

C15H13ClN2O3 — CID 71282677

IUPACmethyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Cl)c3c(c2)CCCO3)ncn1
InChIInChI=1S/C15H13ClN2O3/c1-20-15(19)13-7-12(17-8-18-13)10-5-9-3-2-4-21-14(9)11(16)6-10/h5-8H,2-4H2,1H3
InChIKeyPWLMBXPROSQNTA-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.91
Rot. Bonds2

About methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate

methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate (PubChem CID 71282677) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate
PubChem CID71282677
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Namemethyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Cl)c3c(c2)CCCO3)ncn1
InChIInChI=1S/C15H13ClN2O3/c1-20-15(19)13-7-12(17-8-18-13)10-5-9-3-2-4-21-14(9)11(16)6-10/h5-8H,2-4H2,1H3
InChIKeyPWLMBXPROSQNTA-UHFFFAOYSA-N
XLogP2.91
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate (CID 71282677) is methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate is COC(=O)c1cc(-c2cc(Cl)c3c(c2)CCCO3)ncn1.
What is the InChIKey of methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate?
The InChIKey is PWLMBXPROSQNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-20-15(19)13-7-12(17-8-18-13)10-5-9-3-2-4-21-14(9)11(16)6-10/h5-8H,2-4H2,1H3.
What are the key properties of methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate?
methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate has a molecular weight of 304.73 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 71282677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).