2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine

C19H13F5N6 — CID 170946144

IUPAC2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3ccc(F)cc3F)nc3ccc(C(F)(F)F)cc23)n[nH]1
InChIInChI=1S/C19H13F5N6/c1-9-6-16(30-29-9)27-17-12-7-10(19(22,23)24)2-4-14(12)25-18(28-17)26-15-5-3-11(20)8-13(15)21/h2-8H,1H3,(H3,25,26,27,28,29,30)
InChIKeyCKJVISQLFMHAML-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.45
Rot. Bonds4

About 2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine

2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine (PubChem CID 170946144) has the molecular formula C19H13F5N6 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine
PubChem CID170946144
Molecular FormulaC19H13F5N6
Molecular Weight420.35 g/mol
Exact Mass420.11
IUPAC Name2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3ccc(F)cc3F)nc3ccc(C(F)(F)F)cc23)n[nH]1
InChIInChI=1S/C19H13F5N6/c1-9-6-16(30-29-9)27-17-12-7-10(19(22,23)24)2-4-14(12)25-18(28-17)26-15-5-3-11(20)8-13(15)21/h2-8H,1H3,(H3,25,26,27,28,29,30)
InChIKeyCKJVISQLFMHAML-UHFFFAOYSA-N
XLogP5.45
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine (CID 170946144) is 2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine is Cc1cc(Nc2nc(Nc3ccc(F)cc3F)nc3ccc(C(F)(F)F)cc23)n[nH]1.
What is the InChIKey of 2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine?
The InChIKey is CKJVISQLFMHAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N6/c1-9-6-16(30-29-9)27-17-12-7-10(19(22,23)24)2-4-14(12)25-18(28-17)26-15-5-3-11(20)8-13(15)21/h2-8H,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine?
2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine has a molecular weight of 420.35 g/mol, XLogP of 5.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 170946144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).