2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H27N3O4S — CID 7288472

IUPAC2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C20H27N3O4S/c1-12(2)18(24)21-15-8-6-7-14(11-15)17-16(19(25)27-10-9-26-5)13(3)23(4)20(28)22-17/h6-8,11-12,17H,9-10H2,1-5H3,(H,21,24)(H,22,28)/t17-/m0/s1
InChIKeyIEZNVVKBFQQPHI-KRWDZBQOSA-N
MW405.52 g/mol
LogP2.61
Rot. Bonds7

About 2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7288472) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7288472
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C20H27N3O4S/c1-12(2)18(24)21-15-8-6-7-14(11-15)17-16(19(25)27-10-9-26-5)13(3)23(4)20(28)22-17/h6-8,11-12,17H,9-10H2,1-5H3,(H,21,24)(H,22,28)/t17-/m0/s1
InChIKeyIEZNVVKBFQQPHI-KRWDZBQOSA-N
XLogP2.61
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl (6S)-6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518054
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517831
2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763393
2-methoxyethyl 3,4-dimethyl-6-[3-[(2-phenylsulfanylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42765497
2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3257343
2-methoxyethyl 6-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763392
2-methoxyethyl 3,4-dimethyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5040688
2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3400018
2-methylpropyl 6-(3-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3930427
2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101689
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3941271

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 7288472) is 2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1cccc(NC(=O)C(C)C)c1.
What is the InChIKey of 2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IEZNVVKBFQQPHI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-12(2)18(24)21-15-8-6-7-14(11-15)17-16(19(25)27-10-9-26-5)13(3)23(4)20(28)22-17/h6-8,11-12,17H,9-10H2,1-5H3,(H,21,24)(H,22,28)/t17-/m0/s1.
What are the key properties of 2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7288472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).