(2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate

C13H11ClN2O3 — CID 10084978

IUPAC(2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate
SMILESCOc1nc(C)cc(OC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN2O3/c1-8-7-11(16-13(15-8)18-2)19-12(17)9-3-5-10(14)6-4-9/h3-7H,1-2H3
InChIKeyYPPCMNJDSFKVQS-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.67
Rot. Bonds3

About (2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate

(2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate (PubChem CID 10084978) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is (2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate
PubChem CID10084978
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name(2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate
SMILESCOc1nc(C)cc(OC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN2O3/c1-8-7-11(16-13(15-8)18-2)19-12(17)9-3-5-10(14)6-4-9/h3-7H,1-2H3
InChIKeyYPPCMNJDSFKVQS-UHFFFAOYSA-N
XLogP2.67
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(2-chloro-6-methylpyrimidin-4-yloxy)benzoate
CID 1929655
Methyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
CID 705813
Methyl 2-[(4-chloro-6-methoxy-2-pyrimidinyl)oxy]benzoate
CID 850265
2,6-Dimethyl-4-pyrimidinyl 2,4-dichlorobenzenecarboxylate
CID 1476061
2,6-Dimethyl-4-pyrimidinyl 2,4,6-trifluorobenzenecarboxylate
CID 1478952
2,6-Dimethyl-4-pyrimidinyl 2,6-dichlorobenzenecarboxylate
CID 1476072
2-[4-(4-Chloro-phenoxy)-6-methyl-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
CID 995838
4-Chlorophenyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
CID 1020611
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 4-chlorobenzenecarboxylate
CID 1474906
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 2-chlorobenzenecarboxylate
CID 1474907
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 3-chlorobenzenecarboxylate
CID 1474909
2,6-Dimethyl-4-pyrimidinyl 2,4,6-trichlorobenzenecarboxylate
CID 1476068

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate?
The IUPAC name of (2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate (CID 10084978) is (2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate.
What is the SMILES notation for (2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate?
The canonical SMILES for (2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate is COc1nc(C)cc(OC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of (2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate?
The InChIKey is YPPCMNJDSFKVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-8-7-11(16-13(15-8)18-2)19-12(17)9-3-5-10(14)6-4-9/h3-7H,1-2H3.
What are the key properties of (2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate?
(2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate has a molecular weight of 278.70 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate is sourced from PubChem (CID 10084978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).