methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate

C19H23N3O2S2 — CID 135693574

IUPACmethyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2cccs2)N/C1=N/CCc1cccs1
InChIInChI=1S/C19H23N3O2S2/c1-4-22-13(2)16(18(23)24-3)17(15-8-6-12-26-15)21-19(22)20-10-9-14-7-5-11-25-14/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyDLKOMMAAEACHIU-KRWDZBQOSA-N
MW389.55 g/mol
LogP3.82
Rot. Bonds6

About methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135693574) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135693574
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Namemethyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2cccs2)N/C1=N/CCc1cccs1
InChIInChI=1S/C19H23N3O2S2/c1-4-22-13(2)16(18(23)24-3)17(15-8-6-12-26-15)21-19(22)20-10-9-14-7-5-11-25-14/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyDLKOMMAAEACHIU-KRWDZBQOSA-N
XLogP3.82
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Isopropyl 6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 616931
Ethyl 4-methyl-2-sulfanyl-6-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 2732424
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(2-thienyl)-, ethyl ester
CID 332931
Methyl 5-methyl-7-thien-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3244389
2-Methylpropyl 6-methyl-4-(thiophen-2-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4123186
propan-2-yl 2,7-dimethyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 661824
2-methoxyethyl 7-methyl-3-oxo-5-(2-thienyl)-2-(2-thienylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2924411
ethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2976275
4-(5-Methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid
CID 5461573
methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 24789259
methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate
CID 24789261
(4R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-thiophen-2-yl-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693567

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (CID 135693574) is methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate is CCN1C(C)=C(C(=O)OC)[C@H](c2cccs2)N/C1=N/CCc1cccs1.
What is the InChIKey of methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DLKOMMAAEACHIU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-4-22-13(2)16(18(23)24-3)17(15-8-6-12-26-15)21-19(22)20-10-9-14-7-5-11-25-14/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 389.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135693574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).