2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine

C11H12F3N3S — CID 174243545

IUPAC2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine
SMILESCSc1ncc2c(n1)N([C@@H](C)C(F)(F)F)CC=C2
InChIInChI=1S/C11H12F3N3S/c1-7(11(12,13)14)17-5-3-4-8-6-15-10(18-2)16-9(8)17/h3-4,6-7H,5H2,1-2H3/t7-/m0/s1
InChIKeyDJACENDUQJPQIA-ZETCQYMHSA-N
MW275.30 g/mol
LogP2.98
Rot. Bonds2

About 2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine

2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine (PubChem CID 174243545) has the molecular formula C11H12F3N3S and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine
PubChem CID174243545
Molecular FormulaC11H12F3N3S
Molecular Weight275.30 g/mol
Exact Mass275.07
IUPAC Name2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine
SMILESCSc1ncc2c(n1)N([C@@H](C)C(F)(F)F)CC=C2
InChIInChI=1S/C11H12F3N3S/c1-7(11(12,13)14)17-5-3-4-8-6-15-10(18-2)16-9(8)17/h3-4,6-7H,5H2,1-2H3/t7-/m0/s1
InChIKeyDJACENDUQJPQIA-ZETCQYMHSA-N
XLogP2.98
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 139965607
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CID 153634732

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine?
The IUPAC name of 2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine (CID 174243545) is 2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine is CSc1ncc2c(n1)N([C@@H](C)C(F)(F)F)CC=C2.
What is the InChIKey of 2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine?
The InChIKey is DJACENDUQJPQIA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12F3N3S/c1-7(11(12,13)14)17-5-3-4-8-6-15-10(18-2)16-9(8)17/h3-4,6-7H,5H2,1-2H3/t7-/m0/s1.
What are the key properties of 2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine?
2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine has a molecular weight of 275.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 174243545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).