2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine

C19H14ClN5 — CID 20826932

IUPAC2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESClc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1
InChIInChI=1S/C19H14ClN5/c20-14-5-3-6-15(11-14)24-19-21-9-8-18(25-19)23-16-10-13-4-1-2-7-17(13)22-12-16/h1-12H,(H2,21,23,24,25)
InChIKeyAAHOZWNLWKBWNN-UHFFFAOYSA-N
MW347.81 g/mol
LogP5.17
Rot. Bonds4

About 2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine

2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 20826932) has the molecular formula C19H14ClN5 and a molecular weight of 347.81 g/mol. Its IUPAC name is 2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
PubChem CID20826932
Molecular FormulaC19H14ClN5
Molecular Weight347.81 g/mol
Exact Mass347.09
IUPAC Name2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESClc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1
InChIInChI=1S/C19H14ClN5/c20-14-5-3-6-15(11-14)24-19-21-9-8-18(25-19)23-16-10-13-4-1-2-7-17(13)22-12-16/h1-12H,(H2,21,23,24,25)
InChIKeyAAHOZWNLWKBWNN-UHFFFAOYSA-N
XLogP5.17
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.81
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 20826932) is 2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine is Clc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1.
What is the InChIKey of 2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The InChIKey is AAHOZWNLWKBWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5/c20-14-5-3-6-15(11-14)24-19-21-9-8-18(25-19)23-16-10-13-4-1-2-7-17(13)22-12-16/h1-12H,(H2,21,23,24,25).
What are the key properties of 2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 347.81 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chlorophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 20826932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).