4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C19H15F3N4O2 — CID 117091324

IUPAC4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15F3N4O2/c1-11-9-23-18(25-13-4-2-12(3-5-13)19(20,21)22)26-17(11)24-14-6-7-15-16(8-14)28-10-27-15/h2-9H,10H2,1H3,(H2,23,24,25,26)
InChIKeyFCIHUHAGDFYYTK-UHFFFAOYSA-N
MW388.35 g/mol
LogP5.02
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 117091324) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID117091324
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15F3N4O2/c1-11-9-23-18(25-13-4-2-12(3-5-13)19(20,21)22)26-17(11)24-14-6-7-15-16(8-14)28-10-27-15/h2-9H,10H2,1H3,(H2,23,24,25,26)
InChIKeyFCIHUHAGDFYYTK-UHFFFAOYSA-N
XLogP5.02
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 117091324) is 4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is FCIHUHAGDFYYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-11-9-23-18(25-13-4-2-12(3-5-13)19(20,21)22)26-17(11)24-14-6-7-15-16(8-14)28-10-27-15/h2-9H,10H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 388.35 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 117091324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).