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

C17H17F3N4O3S — CID 39949197

IUPACethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)cc(C(F)(F)F)c2C#N)NC(=O)N[C@H]1C
InChIInChI=1S/C17H17F3N4O3S/c1-4-27-15(25)13-9(3)23-16(26)24-12(13)7-28-14-10(6-21)11(17(18,19)20)5-8(2)22-14/h5,9H,4,7H2,1-3H3,(H2,23,24,26)/t9-/m0/s1
InChIKeyPLPQBMLZEKSNGF-VIFPVBQESA-N
MW414.41 g/mol
LogP2.89
Rot. Bonds5

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

ethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 39949197) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID39949197
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Nameethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)cc(C(F)(F)F)c2C#N)NC(=O)N[C@H]1C
InChIInChI=1S/C17H17F3N4O3S/c1-4-27-15(25)13-9(3)23-16(26)24-12(13)7-28-14-10(6-21)11(17(18,19)20)5-8(2)22-14/h5,9H,4,7H2,1-3H3,(H2,23,24,26)/t9-/m0/s1
InChIKeyPLPQBMLZEKSNGF-VIFPVBQESA-N
XLogP2.89
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977275
ethyl (4R)-4-methyl-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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CID 41087774
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
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ethyl 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18292891
ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 47094031
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CID 8023516

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 39949197) is ethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nc(C)cc(C(F)(F)F)c2C#N)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PLPQBMLZEKSNGF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-4-27-15(25)13-9(3)23-16(26)24-12(13)7-28-14-10(6-21)11(17(18,19)20)5-8(2)22-14/h5,9H,4,7H2,1-3H3,(H2,23,24,26)/t9-/m0/s1.
What are the key properties of ethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 39949197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).