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

C24H28N4O3S — CID 3902073

IUPACethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C24H28N4O3S/c1-5-28-16(4)20(22(29)31-6-2)21(27-24(28)32)17-8-7-9-19(14-17)26-23(30)25-18-12-10-15(3)11-13-18/h7-14,21H,5-6H2,1-4H3,(H,27,32)(H2,25,26,30)
InChIKeyZVLLKSUANIVKCN-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.73
Rot. Bonds6

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

ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3902073) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3902073
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Nameethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C24H28N4O3S/c1-5-28-16(4)20(22(29)31-6-2)21(27-24(28)32)17-8-7-9-19(14-17)26-23(30)25-18-12-10-15(3)11-13-18/h7-14,21H,5-6H2,1-4H3,(H,27,32)(H2,25,26,30)
InChIKeyZVLLKSUANIVKCN-UHFFFAOYSA-N
XLogP4.73
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.73
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

ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4237771
2-methylpropyl 3-ethyl-4-methyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3943532
ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4297421
ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763376
ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4005428
ethyl 3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4044798
ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4291176
methyl 3-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5126096
ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3564916
2-methylpropyl (6S)-3-ethyl-4-methyl-6-[3-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7236926
methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7413693
ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4648540

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3902073) is ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZVLLKSUANIVKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-5-28-16(4)20(22(29)31-6-2)21(27-24(28)32)17-8-7-9-19(14-17)26-23(30)25-18-12-10-15(3)11-13-18/h7-14,21H,5-6H2,1-4H3,(H,27,32)(H2,25,26,30).
What are the key properties of ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3902073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).