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

C16H23N3O3S — CID 135693567

IUPACmethyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2cccs2)N/C1=N/CCOC
InChIInChI=1S/C16H23N3O3S/c1-5-19-11(2)13(15(20)22-4)14(12-7-6-10-23-12)18-16(19)17-8-9-21-3/h6-7,10,14H,5,8-9H2,1-4H3,(H,17,18)/t14-/m0/s1
InChIKeyYCYQWDDVLPVOQG-AWEZNQCLSA-N
MW337.45 g/mol
LogP2.16
Rot. Bonds6

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

methyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135693567) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is methyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135693567
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Namemethyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2cccs2)N/C1=N/CCOC
InChIInChI=1S/C16H23N3O3S/c1-5-19-11(2)13(15(20)22-4)14(12-7-6-10-23-12)18-16(19)17-8-9-21-3/h6-7,10,14H,5,8-9H2,1-4H3,(H,17,18)/t14-/m0/s1
InChIKeyYCYQWDDVLPVOQG-AWEZNQCLSA-N
XLogP2.16
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (CID 135693567) is methyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is CCN1C(C)=C(C(=O)OC)[C@H](c2cccs2)N/C1=N/CCOC.
What is the InChIKey of methyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YCYQWDDVLPVOQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-5-19-11(2)13(15(20)22-4)14(12-7-6-10-23-12)18-16(19)17-8-9-21-3/h6-7,10,14H,5,8-9H2,1-4H3,(H,17,18)/t14-/m0/s1.
What are the key properties of methyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-ethyl-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 337.45 g/mol, XLogP of 2.16, 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-2-(2-methoxyethylimino)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135693567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).