methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

C15H17ClN2O3 — CID 18171052

IUPACmethyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O3/c1-9-12(14(19)21-4)13(18(3)15(20)17(9)2)10-6-5-7-11(16)8-10/h5-8,13H,1-4H3
InChIKeyKCCHXRUAVCLYRJ-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.83
Rot. Bonds2

About methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 18171052) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
PubChem CID18171052
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Namemethyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O3/c1-9-12(14(19)21-4)13(18(3)15(20)17(9)2)10-6-5-7-11(16)8-10/h5-8,13H,1-4H3
InChIKeyKCCHXRUAVCLYRJ-UHFFFAOYSA-N
XLogP2.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
methyl 4-(4-methoxycarbonylphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 17421958
methyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103665
ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 42914516
methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 8822616
methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
CID 139237803
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 8822634
ethyl (4R)-1,3,6-trimethyl-2-oxo-4-(3-prop-2-enoxyphenyl)-4H-pyrimidine-5-carboxylate
CID 8822607
benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 2794054
methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103668
methyl 6-(3-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18171047
2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 15467041

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (CID 18171052) is methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)N(C)C1c1cccc(Cl)c1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The InChIKey is KCCHXRUAVCLYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-9-12(14(19)21-4)13(18(3)15(20)17(9)2)10-6-5-7-11(16)8-10/h5-8,13H,1-4H3.
What are the key properties of methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate has a molecular weight of 308.77 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18171052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).