6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C17H14F3N5S — CID 22324282

IUPAC6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Sc3ccncc3)c(C(F)(F)F)c2)nc(N)n1
InChIInChI=1S/C17H14F3N5S/c1-10-8-15(25-16(21)23-10)24-11-2-3-14(13(9-11)17(18,19)20)26-12-4-6-22-7-5-12/h2-9H,1H3,(H3,21,23,24,25)
InChIKeyUIWZENYNWHDNPE-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.68
Rot. Bonds4

About 6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 22324282) has the molecular formula C17H14F3N5S and a molecular weight of 377.40 g/mol. Its IUPAC name is 6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID22324282
Molecular FormulaC17H14F3N5S
Molecular Weight377.40 g/mol
Exact Mass377.09
IUPAC Name6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Sc3ccncc3)c(C(F)(F)F)c2)nc(N)n1
InChIInChI=1S/C17H14F3N5S/c1-10-8-15(25-16(21)23-10)24-11-2-3-14(13(9-11)17(18,19)20)26-12-4-6-22-7-5-12/h2-9H,1H3,(H3,21,23,24,25)
InChIKeyUIWZENYNWHDNPE-UHFFFAOYSA-N
XLogP4.68
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 22324282) is 6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ccc(Sc3ccncc3)c(C(F)(F)F)c2)nc(N)n1.
What is the InChIKey of 6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is UIWZENYNWHDNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5S/c1-10-8-15(25-16(21)23-10)24-11-2-3-14(13(9-11)17(18,19)20)26-12-4-6-22-7-5-12/h2-9H,1H3,(H3,21,23,24,25).
What are the key properties of 6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 377.40 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22324282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).