2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde

C16H14F3N3O3S — CID 58119173

IUPAC2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde
SMILESCSc1nc(N)nc(OCC(=O)Cc2cccc(C(F)(F)F)c2)c1C=O
InChIInChI=1S/C16H14F3N3O3S/c1-26-14-12(7-23)13(21-15(20)22-14)25-8-11(24)6-9-3-2-4-10(5-9)16(17,18)19/h2-5,7H,6,8H2,1H3,(H2,20,21,22)
InChIKeySJIUZBJOTTWVGG-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.80
Rot. Bonds7

About 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde

2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde (PubChem CID 58119173) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde
PubChem CID58119173
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC Name2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde
SMILESCSc1nc(N)nc(OCC(=O)Cc2cccc(C(F)(F)F)c2)c1C=O
InChIInChI=1S/C16H14F3N3O3S/c1-26-14-12(7-23)13(21-15(20)22-14)25-8-11(24)6-9-3-2-4-10(5-9)16(17,18)19/h2-5,7H,6,8H2,1H3,(H2,20,21,22)
InChIKeySJIUZBJOTTWVGG-UHFFFAOYSA-N
XLogP2.80
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3545378
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
CID 82920013
1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116589424
N-(4-amino-5-cyano-6-ethoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 11653462
2-amino-4-[[(3S)-2,8-dioxo-1-[3-(trifluoromethyl)phenyl]nonan-3-yl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 58119090
ethoxy-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phosphinic acid
CID 87761081
2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane
CID 143041871
propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
CID 142437514
N'-amino-2-[3-(trifluoromethyl)phenyl]ethanimidamide
CID 77077245

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde (CID 58119173) is 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde is CSc1nc(N)nc(OCC(=O)Cc2cccc(C(F)(F)F)c2)c1C=O.
What is the InChIKey of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde?
The InChIKey is SJIUZBJOTTWVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c1-26-14-12(7-23)13(21-15(20)22-14)25-8-11(24)6-9-3-2-4-10(5-9)16(17,18)19/h2-5,7H,6,8H2,1H3,(H2,20,21,22).
What are the key properties of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde?
2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde has a molecular weight of 385.37 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 58119173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).