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

C22H21F3N4O3S — CID 3946117

IUPACmethyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O3S/c1-12-17(19(30)32-3)18(28-21(33)29(12)2)13-8-10-14(11-9-13)26-20(31)27-16-7-5-4-6-15(16)22(23,24)25/h4-11,18H,1-3H3,(H,28,33)(H2,26,27,31)
InChIKeyBXOMMYMMTZYVLV-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.66
Rot. Bonds4

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

methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3946117) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3946117
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Namemethyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O3S/c1-12-17(19(30)32-3)18(28-21(33)29(12)2)13-8-10-14(11-9-13)26-20(31)27-16-7-5-4-6-15(16)22(23,24)25/h4-11,18H,1-3H3,(H,28,33)(H2,26,27,31)
InChIKeyBXOMMYMMTZYVLV-UHFFFAOYSA-N
XLogP4.66
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.66
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 (6R)-3,4-dimethyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517985
2-methoxyethyl 3,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3656211
methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763396
methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3255587
ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7218815
2-methylpropyl 6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3311993
methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518045
methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518041
ethyl (6S)-6-[4-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517911
2-methoxyethyl 6-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4553508
2-methylpropyl (6S)-3,4-dimethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101732
2-methoxyethyl 3,4-dimethyl-6-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3557202

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 3946117) is methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BXOMMYMMTZYVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-12-17(19(30)32-3)18(28-21(33)29(12)2)13-8-10-14(11-9-13)26-20(31)27-16-7-5-4-6-15(16)22(23,24)25/h4-11,18H,1-3H3,(H,28,33)(H2,26,27,31).
What are the key properties of methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3946117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).