methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C24H28N4O3S — CID 92518041

IUPACmethyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2ccc(NC(=O)Nc3cccc(C)c3C)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C24H28N4O3S/c1-6-28-16(4)20(22(29)31-5)21(27-24(28)32)17-10-12-18(13-11-17)25-23(30)26-19-9-7-8-14(2)15(19)3/h7-13,21H,6H2,1-5H3,(H,27,32)(H2,25,26,30)/t21-/m0/s1
InChIKeyUMBGBNXQXUEHMV-NRFANRHFSA-N
MW452.58 g/mol
LogP4.65
Rot. Bonds5

About methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 92518041) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID92518041
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Namemethyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2ccc(NC(=O)Nc3cccc(C)c3C)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C24H28N4O3S/c1-6-28-16(4)20(22(29)31-5)21(27-24(28)32)17-10-12-18(13-11-17)25-23(30)26-19-9-7-8-14(2)15(19)3/h7-13,21H,6H2,1-5H3,(H,27,32)(H2,25,26,30)/t21-/m0/s1
InChIKeyUMBGBNXQXUEHMV-NRFANRHFSA-N
XLogP4.65
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518045
methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7216292
propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518030
propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3602172
2-methylpropyl 3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4668124
ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4005428
methyl (6R)-3-ethyl-4-methyl-6-[4-(3-methylbutanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7429294
2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518008
ethyl 3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4044798
methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4660269
ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3902073
methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7413693

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 92518041) is methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)N[C@@H](c2ccc(NC(=O)Nc3cccc(C)c3C)cc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UMBGBNXQXUEHMV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-6-28-16(4)20(22(29)31-5)21(27-24(28)32)17-10-12-18(13-11-17)25-23(30)26-19-9-7-8-14(2)15(19)3/h7-13,21H,6H2,1-5H3,(H,27,32)(H2,25,26,30)/t21-/m0/s1.
What are the key properties of methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 92518041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).