methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C14H15ClN2O4 — CID 2940822

IUPACmethyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4/c1-7-11(13(19)21-3)12(16-14(20)17(7)2)8-4-5-10(18)9(15)6-8/h4-6,12,18H,1-3H3,(H,16,20)
InChIKeyHREHKDRBVQDLEQ-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.19
Rot. Bonds2

About methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2940822) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2940822
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Namemethyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4/c1-7-11(13(19)21-3)12(16-14(20)17(7)2)8-4-5-10(18)9(15)6-8/h4-6,12,18H,1-3H3,(H,16,20)
InChIKeyHREHKDRBVQDLEQ-UHFFFAOYSA-N
XLogP2.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2940822) is methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(Cl)c1.
What is the InChIKey of methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HREHKDRBVQDLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-7-11(13(19)21-3)12(16-14(20)17(7)2)8-4-5-10(18)9(15)6-8/h4-6,12,18H,1-3H3,(H,16,20).
What are the key properties of methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 310.74 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-chloro-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2940822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).