benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate

C18H18N2O3S — CID 2882256

IUPACbenzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)NC(=O)N1C
InChIInChI=1S/C18H18N2O3S/c1-12-15(17(21)23-10-13-6-4-3-5-7-13)16(14-8-9-24-11-14)19-18(22)20(12)2/h3-9,11,16H,10H2,1-2H3,(H,19,22)
InChIKeyBEUPATADTMQRKB-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.46
Rot. Bonds4

About benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate

benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2882256) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2882256
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namebenzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)NC(=O)N1C
InChIInChI=1S/C18H18N2O3S/c1-12-15(17(21)23-10-13-6-4-3-5-7-13)16(14-8-9-24-11-14)19-18(22)20(12)2/h3-9,11,16H,10H2,1-2H3,(H,19,22)
InChIKeyBEUPATADTMQRKB-UHFFFAOYSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Isopropyl 6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 616931
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(2-thienyl)-, ethyl ester
CID 332931
Ethyl 2-oxo-6-phenyl-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2907111
Ethyl 6-methyl-2-oxo-4-(thiophen-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2874872
(S)-Syaf080
CID 876881
1,6-Dimethyl-2-oxo-4-thiophen-3-yl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid isopropyl ester
CID 2882039
5-Pyrimidinecarboxylic acid,1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(3-thienyl)-,2-methylpropyl ester
CID 3481963
propan-2-yl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079460
cyclopropylmethyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 162667072
propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 162667688
2-Phenoxyethyl 1,6-dimethyl-2-oxo-4-thien-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 545021
Benzyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3467695

Frequently Asked Questions

What is the IUPAC name of benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (CID 2882256) is benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)NC(=O)N1C.
What is the InChIKey of benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BEUPATADTMQRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-15(17(21)23-10-13-6-4-3-5-7-13)16(14-8-9-24-11-14)19-18(22)20(12)2/h3-9,11,16H,10H2,1-2H3,(H,19,22).
What are the key properties of benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2882256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).