benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

C21H22N2O3 — CID 2794054

IUPACbenzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)N(C)C(=O)N1C
InChIInChI=1S/C21H22N2O3/c1-15-18(20(24)26-14-16-10-6-4-7-11-16)19(17-12-8-5-9-13-17)23(3)21(25)22(15)2/h4-13,19H,14H2,1-3H3
InChIKeyJNRAVYLVNPXRLZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.74
Rot. Bonds4

About benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 2794054) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID2794054
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namebenzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)N(C)C(=O)N1C
InChIInChI=1S/C21H22N2O3/c1-15-18(20(24)26-14-16-10-6-4-7-11-16)19(17-12-8-5-9-13-17)23(3)21(25)22(15)2/h4-13,19H,14H2,1-3H3
InChIKeyJNRAVYLVNPXRLZ-UHFFFAOYSA-N
XLogP3.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 15467041
ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 42914516
benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 71768437
ethyl (4R)-1,3,6-trimethyl-2-oxo-4-(3-prop-2-enoxyphenyl)-4H-pyrimidine-5-carboxylate
CID 8822607
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
benzyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54702886
benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 1038416
benzyl 3,4-dimethyl-6-naphthalen-1-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2794048
benzyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 162677330
ethyl 4-(1,3-diphenylpyrazol-4-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 21178583
benzyl 1,3,5-trimethyl-2,6-dioxo-1,3-diazinane-4-carboxylate
CID 156547897
ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
CID 7003889

Frequently Asked Questions

What is the IUPAC name of benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate (CID 2794054) is benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)N(C)C(=O)N1C.
What is the InChIKey of benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is JNRAVYLVNPXRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-18(20(24)26-14-16-10-6-4-7-11-16)19(17-12-8-5-9-13-17)23(3)21(25)22(15)2/h4-13,19H,14H2,1-3H3.
What are the key properties of benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2794054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).