ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C18H23N3O4 — CID 809972

IUPACethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H23N3O4/c1-5-21-11(3)15(17(23)25-6-2)16(20-18(21)24)13-7-9-14(10-8-13)19-12(4)22/h7-10,16H,5-6H2,1-4H3,(H,19,22)(H,20,24)/t16-/m1/s1
InChIKeyZYZQISNMUBQAJU-MRXNPFEDSA-N
MW345.40 g/mol
LogP2.57
Rot. Bonds5

About ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 809972) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID809972
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H23N3O4/c1-5-21-11(3)15(17(23)25-6-2)16(20-18(21)24)13-7-9-14(10-8-13)19-12(4)22/h7-10,16H,5-6H2,1-4H3,(H,19,22)(H,20,24)/t16-/m1/s1
InChIKeyZYZQISNMUBQAJU-MRXNPFEDSA-N
XLogP2.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-ethyl-4-methyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753087
ethyl 6-[4-(butanoylamino)phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3275530
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753486
ethyl (6R)-6-[4-(dimethylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7328998
ethyl (6R)-6-[4-(cyclohexanecarbonylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098356
ethyl 3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4044798
ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4005428
ethyl 6-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42660960
methyl (6S)-6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694303
ethyl 4-(4-acetamidophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 156706097

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 809972) is ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZYZQISNMUBQAJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-5-21-11(3)15(17(23)25-6-2)16(20-18(21)24)13-7-9-14(10-8-13)19-12(4)22/h7-10,16H,5-6H2,1-4H3,(H,19,22)(H,20,24)/t16-/m1/s1.
What are the key properties of ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 809972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).