6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C14H11ClF3N3O2S — CID 90621156

IUPAC6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ncncc2C1
InChIInChI=1S/C14H11ClF3N3O2S/c15-12-2-1-10(5-11(12)14(16,17)18)24(22,23)21-4-3-13-9(7-21)6-19-8-20-13/h1-2,5-6,8H,3-4,7H2
InChIKeyPDJCRTHNJSPNOP-UHFFFAOYSA-N
MW377.78 g/mol
LogP2.90
Rot. Bonds2

About 6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 90621156) has the molecular formula C14H11ClF3N3O2S and a molecular weight of 377.78 g/mol. Its IUPAC name is 6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID90621156
Molecular FormulaC14H11ClF3N3O2S
Molecular Weight377.78 g/mol
Exact Mass377.02
IUPAC Name6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ncncc2C1
InChIInChI=1S/C14H11ClF3N3O2S/c15-12-2-1-10(5-11(12)14(16,17)18)24(22,23)21-4-3-13-9(7-21)6-19-8-20-13/h1-2,5-6,8H,3-4,7H2
InChIKeyPDJCRTHNJSPNOP-UHFFFAOYSA-N
XLogP2.90
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621137
6-[4-(2-chlorophenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 72719553
6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585468
8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4976241
5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one
CID 90621143
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752
6-(3-fluorophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585442
6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585438
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962514
1-(3-chlorophenyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2462968
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 90587166

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 90621156) is 6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ncncc2C1.
What is the InChIKey of 6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is PDJCRTHNJSPNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2S/c15-12-2-1-10(5-11(12)14(16,17)18)24(22,23)21-4-3-13-9(7-21)6-19-8-20-13/h1-2,5-6,8H,3-4,7H2.
What are the key properties of 6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 377.78 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 90621156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).