ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C25H27N3O3S — CID 4665410

IUPACethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)C2CC2c2ccccc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-4-31-24(30)21-15(2)28(3)25(32)27-22(21)17-10-12-18(13-11-17)26-23(29)20-14-19(20)16-8-6-5-7-9-16/h5-13,19-20,22H,4,14H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyULDQDYDKZYTNAJ-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.13
Rot. Bonds6

About ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4665410) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4665410
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Nameethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)C2CC2c2ccccc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-4-31-24(30)21-15(2)28(3)25(32)27-22(21)17-10-12-18(13-11-17)26-23(29)20-14-19(20)16-8-6-5-7-9-16/h5-13,19-20,22H,4,14H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyULDQDYDKZYTNAJ-UHFFFAOYSA-N
XLogP4.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4647015
ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7218815
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
ethyl 3,4-dimethyl-2-sulfanylidene-6-[4-(tetradecanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4290828
ethyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663300
2-methylpropyl 6-[4-(cyclobutanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3882194
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3929938
2-methylpropyl 6-[4-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3925497
ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 19256451
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
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 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4665410) is ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)C2CC2c2ccccc2)cc1.
What is the InChIKey of ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ULDQDYDKZYTNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-4-31-24(30)21-15(2)28(3)25(32)27-22(21)17-10-12-18(13-11-17)26-23(29)20-14-19(20)16-8-6-5-7-9-16/h5-13,19-20,22H,4,14H2,1-3H3,(H,26,29)(H,27,32).
What are the key properties of ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4665410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).