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

C27H28N4O4S — CID 42763393

IUPAC2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C27H28N4O4S/c1-17-23(25(32)35-15-14-34-3)24(30-27(36)31(17)2)19-10-6-11-20(16-19)28-26(33)29-22-13-7-9-18-8-4-5-12-21(18)22/h4-13,16,24H,14-15H2,1-3H3,(H,30,36)(H2,28,29,33)
InChIKeyONZYWOFJDJFRRL-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.81
Rot. Bonds7

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

2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42763393) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42763393
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Name2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C27H28N4O4S/c1-17-23(25(32)35-15-14-34-3)24(30-27(36)31(17)2)19-10-6-11-20(16-19)28-26(33)29-22-13-7-9-18-8-4-5-12-21(18)22/h4-13,16,24H,14-15H2,1-3H3,(H,30,36)(H2,28,29,33)
InChIKeyONZYWOFJDJFRRL-UHFFFAOYSA-N
XLogP4.81
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.81
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 3,4-dimethyl-6-[4-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4283072
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-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3257343
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7288472
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 (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-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3656211
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-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5040688
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3929938

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 42763393) is 2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)Nc2cccc3ccccc23)c1.
What is the InChIKey of 2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ONZYWOFJDJFRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-17-23(25(32)35-15-14-34-3)24(30-27(36)31(17)2)19-10-6-11-20(16-19)28-26(33)29-22-13-7-9-18-8-4-5-12-21(18)22/h4-13,16,24H,14-15H2,1-3H3,(H,30,36)(H2,28,29,33).
What are the key properties of 2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42763393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).