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

C25H30N4O5S — CID 3400018

IUPAC2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1ccc(NC(=O)Nc2cccc(C3NC(=S)N(C)C(C)=C3C(=O)OCCOC)c2)cc1
InChIInChI=1S/C25H30N4O5S/c1-5-33-20-11-9-18(10-12-20)26-24(31)27-19-8-6-7-17(15-19)22-21(23(30)34-14-13-32-4)16(2)29(3)25(35)28-22/h6-12,15,22H,5,13-14H2,1-4H3,(H,28,35)(H2,26,27,31)
InChIKeyFKWVDJFBRTZLJX-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.05
Rot. Bonds9

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

2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3400018) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3400018
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1ccc(NC(=O)Nc2cccc(C3NC(=S)N(C)C(C)=C3C(=O)OCCOC)c2)cc1
InChIInChI=1S/C25H30N4O5S/c1-5-33-20-11-9-18(10-12-20)26-24(31)27-19-8-6-7-17(15-19)22-21(23(30)34-14-13-32-4)16(2)29(3)25(35)28-22/h6-12,15,22H,5,13-14H2,1-4H3,(H,28,35)(H2,26,27,31)
InChIKeyFKWVDJFBRTZLJX-UHFFFAOYSA-N
XLogP4.05
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763392
2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3257343
2-methoxyethyl (6S)-6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518054
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
ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4648540
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517831
2-methoxyethyl 6-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4553508
methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763396
ethyl 6-[3-(cyclohexylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3562397
ethyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663300
2-methoxyethyl 3,4-dimethyl-6-[3-[(2-phenylsulfanylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42765497

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3400018) is 2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOc1ccc(NC(=O)Nc2cccc(C3NC(=S)N(C)C(C)=C3C(=O)OCCOC)c2)cc1.
What is the InChIKey of 2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FKWVDJFBRTZLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-5-33-20-11-9-18(10-12-20)26-24(31)27-19-8-6-7-17(15-19)22-21(23(30)34-14-13-32-4)16(2)29(3)25(35)28-22/h6-12,15,22H,5,13-14H2,1-4H3,(H,28,35)(H2,26,27,31).
What are the key properties of 2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3400018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).