ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H17F3N4O3S — CID 18229979

IUPACethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccc(C(F)(F)F)n2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C19H17F3N4O3S/c1-2-29-16(27)14-12(10-30-18-23-9-8-13(25-18)19(20,21)22)24-17(28)26-15(14)11-6-4-3-5-7-11/h3-9,15H,2,10H2,1H3,(H2,24,26,28)
InChIKeyRLHSYYCVZLSPFL-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.46
Rot. Bonds6

About ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18229979) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18229979
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC Nameethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccc(C(F)(F)F)n2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C19H17F3N4O3S/c1-2-29-16(27)14-12(10-30-18-23-9-8-13(25-18)19(20,21)22)24-17(28)26-15(14)11-6-4-3-5-7-11/h3-9,15H,2,10H2,1H3,(H2,24,26,28)
InChIKeyRLHSYYCVZLSPFL-UHFFFAOYSA-N
XLogP3.46
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-oxo-4-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46676018
ethyl 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4833094
ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26918178
ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18288963
ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
ethyl (4R)-6-(cyclopentylsulfanylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542841
ethyl (4S)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7873701
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55432242
ethyl 6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18292664
ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55373138
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258460

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18229979) is ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nccc(C(F)(F)F)n2)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RLHSYYCVZLSPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c1-2-29-16(27)14-12(10-30-18-23-9-8-13(25-18)19(20,21)22)24-17(28)26-15(14)11-6-4-3-5-7-11/h3-9,15H,2,10H2,1H3,(H2,24,26,28).
What are the key properties of ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 438.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18229979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).