methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate

C15H12ClN3O3 — CID 58974943

IUPACmethyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Oc2c(C)cc(C#N)cc2C)nc(Cl)n1
InChIInChI=1S/C15H12ClN3O3/c1-8-4-10(7-17)5-9(2)13(8)22-12-6-11(14(20)21-3)18-15(16)19-12/h4-6H,1-3H3
InChIKeyNMSXGNVCPXBRNU-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate

methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate (PubChem CID 58974943) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate
PubChem CID58974943
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Namemethyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Oc2c(C)cc(C#N)cc2C)nc(Cl)n1
InChIInChI=1S/C15H12ClN3O3/c1-8-4-10(7-17)5-9(2)13(8)22-12-6-11(14(20)21-3)18-15(16)19-12/h4-6H,1-3H3
InChIKeyNMSXGNVCPXBRNU-UHFFFAOYSA-N
XLogP3.20
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-bromo-4-cyanopyridine-2-carboxylate
CID 131070771
5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid
CID 107371722
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 127027057
2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide
CID 122191133
methyl 6-chloro-4,8-dimethylquinoline-2-carboxylate
CID 82574609
methyl 4-cyano-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate
CID 138584566
methyl 5-cyano-3-methyl-2-(trifluoromethoxy)benzoate
CID 134649679
4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile
CID 80925312
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
methyl 7-chloro-4-methylquinoline-2-carboxylate
CID 82574602
4-[(6-amino-3,5-dichloro-2-pyridinyl)oxy]-3,5-dimethylbenzonitrile
CID 102760990

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate (CID 58974943) is methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate is COC(=O)c1cc(Oc2c(C)cc(C#N)cc2C)nc(Cl)n1.
What is the InChIKey of methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate?
The InChIKey is NMSXGNVCPXBRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-8-4-10(7-17)5-9(2)13(8)22-12-6-11(14(20)21-3)18-15(16)19-12/h4-6H,1-3H3.
What are the key properties of methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate?
methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate has a molecular weight of 317.73 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate is sourced from PubChem (CID 58974943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).