2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H18N2O3S — CID 3481963

IUPAC2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccsc2)NC(=O)N1
InChIInChI=1S/C14H18N2O3S/c1-8(2)6-19-13(17)11-9(3)15-14(18)16-12(11)10-4-5-20-7-10/h4-5,7-8,12H,6H2,1-3H3,(H2,15,16,18)
InChIKeySJWPCNLBVFVLED-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.58
Rot. Bonds4

About 2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3481963) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3481963
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccsc2)NC(=O)N1
InChIInChI=1S/C14H18N2O3S/c1-8(2)6-19-13(17)11-9(3)15-14(18)16-12(11)10-4-5-20-7-10/h4-5,7-8,12H,6H2,1-3H3,(H2,15,16,18)
InChIKeySJWPCNLBVFVLED-UHFFFAOYSA-N
XLogP2.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
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-4-(3-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2895908
Ethyl 6-methyl-2-oxo-4-(thiophen-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2874872
Benzyl 1,6-dimethyl-2-oxo-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2882256
2-Methylpropyl 6-methyl-4-(thiophen-2-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4123186
(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
propan-2-yl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079460
propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 47104774
Ethyl 2-(cyanoamino)-6-methyl-4-thiophen-3-yl-1,4-dihydropyrimidine-5-carboxylate
CID 137650340

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3481963) is 2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccsc2)NC(=O)N1.
What is the InChIKey of 2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SJWPCNLBVFVLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-8(2)6-19-13(17)11-9(3)15-14(18)16-12(11)10-4-5-20-7-10/h4-5,7-8,12H,6H2,1-3H3,(H2,15,16,18).
What are the key properties of 2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3481963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).