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

C23H25N3O3S — CID 4647015

IUPACethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C23H25N3O3S/c1-5-29-22(28)19-15(3)26(4)23(30)25-20(19)16-10-12-17(13-11-16)24-21(27)18-9-7-6-8-14(18)2/h6-13,20H,5H2,1-4H3,(H,24,27)(H,25,30)
InChIKeyUILWRHQXTPBSJC-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.95
Rot. Bonds5

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

ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4647015) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4647015
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Nameethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C23H25N3O3S/c1-5-29-22(28)19-15(3)26(4)23(30)25-20(19)16-10-12-17(13-11-16)24-21(27)18-9-7-6-8-14(18)2/h6-13,20H,5H2,1-4H3,(H,24,27)(H,25,30)
InChIKeyUILWRHQXTPBSJC-UHFFFAOYSA-N
XLogP3.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517831
ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7218815
ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4665410
propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4291468
2-methoxyethyl 3,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3656211
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
methyl 4-methyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 4224866
ethyl 4-methyl-6-[3-[(2-methylbenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661114
ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3355287
ethyl (6S)-6-[4-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517911

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4647015) is ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)c2ccccc2C)cc1.
What is the InChIKey of ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UILWRHQXTPBSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-5-29-22(28)19-15(3)26(4)23(30)25-20(19)16-10-12-17(13-11-16)24-21(27)18-9-7-6-8-14(18)2/h6-13,20H,5H2,1-4H3,(H,24,27)(H,25,30).
What are the key properties of ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 3.95, 5 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-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4647015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).