4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C22H17ClF3N5 — CID 25070006

IUPAC4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cccc2cc(CNc3nc(N)ncc3C(F)(F)F)c(-c3ccccc3Cl)nc12
InChIInChI=1S/C22H17ClF3N5/c1-12-5-4-6-13-9-14(19(30-18(12)13)15-7-2-3-8-17(15)23)10-28-20-16(22(24,25)26)11-29-21(27)31-20/h2-9,11H,10H2,1H3,(H3,27,28,29,31)
InChIKeyQLCBAOGQAMEHEM-UHFFFAOYSA-N
MW443.86 g/mol
LogP5.87
Rot. Bonds4

About 4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 25070006) has the molecular formula C22H17ClF3N5 and a molecular weight of 443.86 g/mol. Its IUPAC name is 4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID25070006
Molecular FormulaC22H17ClF3N5
Molecular Weight443.86 g/mol
Exact Mass443.11
IUPAC Name4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cccc2cc(CNc3nc(N)ncc3C(F)(F)F)c(-c3ccccc3Cl)nc12
InChIInChI=1S/C22H17ClF3N5/c1-12-5-4-6-13-9-14(19(30-18(12)13)15-7-2-3-8-17(15)23)10-28-20-16(22(24,25)26)11-29-21(27)31-20/h2-9,11H,10H2,1H3,(H3,27,28,29,31)
InChIKeyQLCBAOGQAMEHEM-UHFFFAOYSA-N
XLogP5.87
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.86
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 25070006) is 4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1cccc2cc(CNc3nc(N)ncc3C(F)(F)F)c(-c3ccccc3Cl)nc12.
What is the InChIKey of 4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is QLCBAOGQAMEHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5/c1-12-5-4-6-13-9-14(19(30-18(12)13)15-7-2-3-8-17(15)23)10-28-20-16(22(24,25)26)11-29-21(27)31-20/h2-9,11H,10H2,1H3,(H3,27,28,29,31).
What are the key properties of 4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 443.86 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25070006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).