2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H27N3O4S — CID 7264200

IUPAC2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCC(=O)Nc1ccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OCCOC)cc1
InChIInChI=1S/C20H27N3O4S/c1-5-16(24)21-15-9-7-14(8-10-15)18-17(19(25)27-12-11-26-4)13(3)23(6-2)20(28)22-18/h7-10,18H,5-6,11-12H2,1-4H3,(H,21,24)(H,22,28)/t18-/m1/s1
InChIKeyXHJATUQVDITZMK-GOSISDBHSA-N
MW405.52 g/mol
LogP2.75
Rot. Bonds8

About 2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7264200) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7264200
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCC(=O)Nc1ccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OCCOC)cc1
InChIInChI=1S/C20H27N3O4S/c1-5-16(24)21-15-9-7-14(8-10-15)18-17(19(25)27-12-11-26-4)13(3)23(6-2)20(28)22-18/h7-10,18H,5-6,11-12H2,1-4H3,(H,21,24)(H,22,28)/t18-/m1/s1
InChIKeyXHJATUQVDITZMK-GOSISDBHSA-N
XLogP2.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
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-(cyclohexanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763333
2-methoxyethyl (6R)-3,4-dimethyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 7416622
2-methoxyethyl 3,4-dimethyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5236100
ethyl 3-ethyl-4-methyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753087
methyl (6R)-3-ethyl-4-methyl-6-[4-(3-methylbutanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7429294
ethyl (6R)-6-[4-(dimethylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7328998
propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7271775
ethyl 3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4044798
2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3538342
ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4005428
methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7216292
2-methylpropyl (6S)-3-ethyl-4-methyl-6-[3-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7236926

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 7264200) is 2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCC(=O)Nc1ccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OCCOC)cc1.
What is the InChIKey of 2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XHJATUQVDITZMK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-5-16(24)21-15-9-7-14(8-10-15)18-17(19(25)27-12-11-26-4)13(3)23(6-2)20(28)22-18/h7-10,18H,5-6,11-12H2,1-4H3,(H,21,24)(H,22,28)/t18-/m1/s1.
What are the key properties of 2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7264200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).