(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium

C14H20N3O3S+ — CID 8677408

IUPAC(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
SMILESCCOC(=O)C1=C(C[NH+](C)Cc2cccs2)NC(=O)NC1
InChIInChI=1S/C14H19N3O3S/c1-3-20-13(18)11-7-15-14(19)16-12(11)9-17(2)8-10-5-4-6-21-10/h4-6H,3,7-9H2,1-2H3,(H2,15,16,19)/p+1
InChIKeyCZCJWEGQPYMCAP-UHFFFAOYSA-O
MW310.40 g/mol
LogP-0.11
Rot. Bonds6

About (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium

(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8677408) has the molecular formula C14H20N3O3S+ and a molecular weight of 310.40 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
PubChem CID8677408
Molecular FormulaC14H20N3O3S+
Molecular Weight310.40 g/mol
Exact Mass310.12
IUPAC Name(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
SMILESCCOC(=O)C1=C(C[NH+](C)Cc2cccs2)NC(=O)NC1
InChIInChI=1S/C14H19N3O3S/c1-3-20-13(18)11-7-15-14(19)16-12(11)9-17(2)8-10-5-4-6-21-10/h4-6H,3,7-9H2,1-2H3,(H2,15,16,19)/p+1
InChIKeyCZCJWEGQPYMCAP-UHFFFAOYSA-O
XLogP-0.11
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium with MolForge

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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
Methyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2866296
2-Methoxyethyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2874229
Tert-butyl 2-hydroxy-4-methyl-6-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 2908809
Propyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2917279
Methyl 3,5-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-4-carboxylate
CID 2999918
4-(5-Ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid
CID 5461579
methyl (6R)-3-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 16759625
cyclobutyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 162664587
cyclopropylmethyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 162671451
2-methylpropyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 162673131

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium (CID 8677408) is (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium is CCOC(=O)C1=C(C[NH+](C)Cc2cccs2)NC(=O)NC1.
What is the InChIKey of (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is CZCJWEGQPYMCAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3O3S/c1-3-20-13(18)11-7-15-14(19)16-12(11)9-17(2)8-10-5-4-6-21-10/h4-6H,3,7-9H2,1-2H3,(H2,15,16,19)/p+1.
What are the key properties of (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium?
(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 310.40 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8677408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).