ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H16F3N3O4 — CID 7571680

IUPACethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cc(C(F)(F)F)ccc2=O)NC(=O)N[C@H]1C
InChIInChI=1S/C15H16F3N3O4/c1-3-25-13(23)12-8(2)19-14(24)20-10(12)7-21-6-9(15(16,17)18)4-5-11(21)22/h4-6,8H,3,7H2,1-2H3,(H2,19,20,24)/t8-/m0/s1
InChIKeyIGWWIBSWAVIKQA-QMMMGPOBSA-N
MW359.30 g/mol
LogP1.39
Rot. Bonds4

About ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7571680) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7571680
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Nameethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cc(C(F)(F)F)ccc2=O)NC(=O)N[C@H]1C
InChIInChI=1S/C15H16F3N3O4/c1-3-25-13(23)12-8(2)19-14(24)20-10(12)7-21-6-9(15(16,17)18)4-5-11(21)22/h4-6,8H,3,7H2,1-2H3,(H2,19,20,24)/t8-/m0/s1
InChIKeyIGWWIBSWAVIKQA-QMMMGPOBSA-N
XLogP1.39
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-4-methyl-2-oxo-6-[[4-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859914
ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 132839216
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24576806
ethyl (4R)-6-[(4-benzylpiperazin-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30726130
ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7571448
ethyl 4-methyl-6-[(3-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51170640
ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 96524128
ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7531105
ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7853939
ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102027126
ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7571418

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7571680) is ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2cc(C(F)(F)F)ccc2=O)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IGWWIBSWAVIKQA-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16F3N3O4/c1-3-25-13(23)12-8(2)19-14(24)20-10(12)7-21-6-9(15(16,17)18)4-5-11(21)22/h4-6,8H,3,7H2,1-2H3,(H2,19,20,24)/t8-/m0/s1.
What are the key properties of ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 359.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7571680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).