methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C23H33N3O3S — CID 42763368

IUPACmethyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)CC(C)CC(C)(C)C)c1
InChIInChI=1S/C23H33N3O3S/c1-14(13-23(3,4)5)11-18(27)24-17-10-8-9-16(12-17)20-19(21(28)29-7)15(2)26(6)22(30)25-20/h8-10,12,14,20H,11,13H2,1-7H3,(H,24,27)(H,25,30)
InChIKeyDYUYIKKMSLIOOQ-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.40
Rot. Bonds6

About methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate

methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42763368) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42763368
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Namemethyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)CC(C)CC(C)(C)C)c1
InChIInChI=1S/C23H33N3O3S/c1-14(13-23(3,4)5)11-18(27)24-17-10-8-9-16(12-17)20-19(21(28)29-7)15(2)26(6)22(30)25-20/h8-10,12,14,20H,11,13H2,1-7H3,(H,24,27)(H,25,30)
InChIKeyDYUYIKKMSLIOOQ-UHFFFAOYSA-N
XLogP4.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 3-butyl-4-methyl-2-oxo-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661350
methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 92517810
methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763396
2-methylpropyl 6-(3-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3930427
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7288472
2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7260725
2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763355
methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4224869
2-methylpropyl 6-[3-(hexanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3885668
2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4027356
ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753228
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42763368) is methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)CC(C)CC(C)(C)C)c1.
What is the InChIKey of methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DYUYIKKMSLIOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-14(13-23(3,4)5)11-18(27)24-17-10-8-9-16(12-17)20-19(21(28)29-7)15(2)26(6)22(30)25-20/h8-10,12,14,20H,11,13H2,1-7H3,(H,24,27)(H,25,30).
What are the key properties of methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 431.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42763368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).