2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine

C20H13ClF3N5O — CID 20826931

IUPAC2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1Cl
InChIInChI=1S/C20H13ClF3N5O/c21-15-10-13(5-6-17(15)30-20(22,23)24)28-19-25-8-7-18(29-19)27-14-9-12-3-1-2-4-16(12)26-11-14/h1-11H,(H2,25,27,28,29)
InChIKeyIPWBWKMCEFLTQM-UHFFFAOYSA-N
MW431.81 g/mol
LogP6.06
Rot. Bonds5

About 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine

2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 20826931) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
PubChem CID20826931
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1Cl
InChIInChI=1S/C20H13ClF3N5O/c21-15-10-13(5-6-17(15)30-20(22,23)24)28-19-25-8-7-18(29-19)27-14-9-12-3-1-2-4-16(12)26-11-14/h1-11H,(H2,25,27,28,29)
InChIKeyIPWBWKMCEFLTQM-UHFFFAOYSA-N
XLogP6.06
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 20826931) is 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is FC(F)(F)Oc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1Cl.
What is the InChIKey of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The InChIKey is IPWBWKMCEFLTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-15-10-13(5-6-17(15)30-20(22,23)24)28-19-25-8-7-18(29-19)27-14-9-12-3-1-2-4-16(12)26-11-14/h1-11H,(H2,25,27,28,29).
What are the key properties of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 431.81 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 20826931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).