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

C26H29N3O4S — CID 4272973

IUPAC2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2cccc(NC(=O)C=Cc3ccccc3)c2)C(C(=O)OCCOC)=C1C
InChIInChI=1S/C26H29N3O4S/c1-4-29-18(2)23(25(31)33-16-15-32-3)24(28-26(29)34)20-11-8-12-21(17-20)27-22(30)14-13-19-9-6-5-7-10-19/h5-14,17,24H,4,15-16H2,1-3H3,(H,27,30)(H,28,34)
InChIKeyZNBCMNUZFHDRBG-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.05
Rot. Bonds9

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

2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4272973) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4272973
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2cccc(NC(=O)C=Cc3ccccc3)c2)C(C(=O)OCCOC)=C1C
InChIInChI=1S/C26H29N3O4S/c1-4-29-18(2)23(25(31)33-16-15-32-3)24(28-26(29)34)20-11-8-12-21(17-20)27-22(30)14-13-19-9-6-5-7-10-19/h5-14,17,24H,4,15-16H2,1-3H3,(H,27,30)(H,28,34)
InChIKeyZNBCMNUZFHDRBG-UHFFFAOYSA-N
XLogP4.05
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3,4-dimethyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5040688
propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93054598
ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4291176
2-methylpropyl 3-ethyl-4-methyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3943532
ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763376
ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4297421
ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3902073
2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7264200
2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92993246
2-methylpropyl 3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4285310
methyl (6R)-3-ethyl-6-[3-[(4-ethylbenzoyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101715
ethyl (6S)-2-oxo-4-phenyl-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098513

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4272973) is 2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)NC(c2cccc(NC(=O)C=Cc3ccccc3)c2)C(C(=O)OCCOC)=C1C.
What is the InChIKey of 2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZNBCMNUZFHDRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-4-29-18(2)23(25(31)33-16-15-32-3)24(28-26(29)34)20-11-8-12-21(17-20)27-22(30)14-13-19-9-6-5-7-10-19/h5-14,17,24H,4,15-16H2,1-3H3,(H,27,30)(H,28,34).
What are the key properties of 2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4272973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).