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

C23H24F2N4O4S — CID 3257343

IUPAC2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H24F2N4O4S/c1-13-19(21(30)33-10-9-32-3)20(28-23(34)29(13)2)14-5-4-6-15(11-14)26-22(31)27-16-7-8-17(24)18(25)12-16/h4-8,11-12,20H,9-10H2,1-3H3,(H,28,34)(H2,26,27,31)
InChIKeyDGINVRJNZIOPKH-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.93
Rot. Bonds7

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

2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3257343) has the molecular formula C23H24F2N4O4S and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3257343
Molecular FormulaC23H24F2N4O4S
Molecular Weight490.53 g/mol
Exact Mass490.15
IUPAC Name2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H24F2N4O4S/c1-13-19(21(30)33-10-9-32-3)20(28-23(34)29(13)2)14-5-4-6-15(11-14)26-22(31)27-16-7-8-17(24)18(25)12-16/h4-8,11-12,20H,9-10H2,1-3H3,(H,28,34)(H2,26,27,31)
InChIKeyDGINVRJNZIOPKH-UHFFFAOYSA-N
XLogP3.93
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 6-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4553508
2-methoxyethyl (6S)-6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518054
2-methoxyethyl 6-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763392
2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3400018
2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763393
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7288472
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517831
2-methoxyethyl 3,4-dimethyl-6-[3-[(2-phenylsulfanylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42765497
methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763396
2-methoxyethyl 3,4-dimethyl-6-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3557202
ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4648540
2-methoxyethyl 3,4-dimethyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5040688

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3257343) is 2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of 2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DGINVRJNZIOPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4S/c1-13-19(21(30)33-10-9-32-3)20(28-23(34)29(13)2)14-5-4-6-15(11-14)26-22(31)27-16-7-8-17(24)18(25)12-16/h4-8,11-12,20H,9-10H2,1-3H3,(H,28,34)(H2,26,27,31).
What are the key properties of 2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 490.53 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3257343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).