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

C20H26ClN3O4S — CID 5121701

IUPAC2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)CCCCl)cc1
InChIInChI=1S/C20H26ClN3O4S/c1-13-17(19(26)28-12-11-27-3)18(23-20(29)24(13)2)14-6-8-15(9-7-14)22-16(25)5-4-10-21/h6-9,18H,4-5,10-12H2,1-3H3,(H,22,25)(H,23,29)
InChIKeyAJXRMSZGLALFSW-UHFFFAOYSA-N
MW439.97 g/mol
LogP2.97
Rot. Bonds9

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

2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5121701) has the molecular formula C20H26ClN3O4S and a molecular weight of 439.97 g/mol. Its IUPAC name is 2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5121701
Molecular FormulaC20H26ClN3O4S
Molecular Weight439.97 g/mol
Exact Mass439.13
IUPAC Name2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)CCCCl)cc1
InChIInChI=1S/C20H26ClN3O4S/c1-13-17(19(26)28-12-11-27-3)18(23-20(29)24(13)2)14-6-8-15(9-7-14)22-16(25)5-4-10-21/h6-9,18H,4-5,10-12H2,1-3H3,(H,22,25)(H,23,29)
InChIKeyAJXRMSZGLALFSW-UHFFFAOYSA-N
XLogP2.97
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763312
ethyl 3,4-dimethyl-2-sulfanylidene-6-[4-(tetradecanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4290828
2-methoxyethyl 3,4-dimethyl-6-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3557202
2-methoxyethyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 21235443
2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3941271
2-methoxyethyl 3,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3656211
2-methoxyethyl 6-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4553508
2-methoxyethyl 3,4-dimethyl-6-[4-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4283072
2-methoxyethyl 6-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4566009
2-methoxyethyl 3,4-dimethyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5236100
2-methoxyethyl (6R)-3,4-dimethyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 7416622
2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7264200

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 5121701) is 2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)CCCCl)cc1.
What is the InChIKey of 2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AJXRMSZGLALFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4S/c1-13-17(19(26)28-12-11-27-3)18(23-20(29)24(13)2)14-6-8-15(9-7-14)22-16(25)5-4-10-21/h6-9,18H,4-5,10-12H2,1-3H3,(H,22,25)(H,23,29).
What are the key properties of 2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 439.97 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5121701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).