4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine

C16H14F3N5S — CID 15981929

IUPAC4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2nc(-c3c(SC)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C16H14F3N5S/c1-21-13-8-6-7-10(22-14(8)24-15(20)23-13)12-9(16(17,18)19)4-3-5-11(12)25-2/h3-7H,1-2H3,(H3,20,21,22,23,24)
InChIKeyHVQTXUUOMXQYKD-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.06
Rot. Bonds3

About 4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine

4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 15981929) has the molecular formula C16H14F3N5S and a molecular weight of 365.38 g/mol. Its IUPAC name is 4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID15981929
Molecular FormulaC16H14F3N5S
Molecular Weight365.38 g/mol
Exact Mass365.09
IUPAC Name4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2nc(-c3c(SC)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C16H14F3N5S/c1-21-13-8-6-7-10(22-14(8)24-15(20)23-13)12-9(16(17,18)19)4-3-5-11(12)25-2/h3-7H,1-2H3,(H3,20,21,22,23,24)
InChIKeyHVQTXUUOMXQYKD-UHFFFAOYSA-N
XLogP4.06
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine (CID 15981929) is 4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine is CNc1nc(N)nc2nc(-c3c(SC)cccc3C(F)(F)F)ccc12.
What is the InChIKey of 4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is HVQTXUUOMXQYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5S/c1-21-13-8-6-7-10(22-14(8)24-15(20)23-13)12-9(16(17,18)19)4-3-5-11(12)25-2/h3-7H,1-2H3,(H3,20,21,22,23,24).
What are the key properties of 4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 365.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 15981929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).