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

C20H17ClF3N3O3S — CID 26918178

IUPACethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncc(C(F)(F)F)cc2Cl)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C20H17ClF3N3O3S/c1-2-30-18(28)15-14(26-19(29)27-16(15)11-6-4-3-5-7-11)10-31-17-13(21)8-12(9-25-17)20(22,23)24/h3-9,16H,2,10H2,1H3,(H2,26,27,29)/t16-/m0/s1
InChIKeyGJNGCIONMLDYMI-INIZCTEOSA-N
MW471.89 g/mol
LogP4.72
Rot. Bonds6

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

ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 26918178) has the molecular formula C20H17ClF3N3O3S and a molecular weight of 471.89 g/mol. Its IUPAC name is ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID26918178
Molecular FormulaC20H17ClF3N3O3S
Molecular Weight471.89 g/mol
Exact Mass471.06
IUPAC Nameethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncc(C(F)(F)F)cc2Cl)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C20H17ClF3N3O3S/c1-2-30-18(28)15-14(26-19(29)27-16(15)11-6-4-3-5-7-11)10-31-17-13(21)8-12(9-25-17)20(22,23)24/h3-9,16H,2,10H2,1H3,(H2,26,27,29)/t16-/m0/s1
InChIKeyGJNGCIONMLDYMI-INIZCTEOSA-N
XLogP4.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4833094
ethyl 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18292891
ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18229979
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 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-(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 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-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842967
ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42987720

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 26918178) is ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ncc(C(F)(F)F)cc2Cl)NC(=O)N[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GJNGCIONMLDYMI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S/c1-2-30-18(28)15-14(26-19(29)27-16(15)11-6-4-3-5-7-11)10-31-17-13(21)8-12(9-25-17)20(22,23)24/h3-9,16H,2,10H2,1H3,(H2,26,27,29)/t16-/m0/s1.
What are the key properties of ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 471.89 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 26918178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).