2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine

C20H16ClN5O — CID 20826930

IUPAC2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1Cl
InChIInChI=1S/C20H16ClN5O/c1-27-18-7-6-14(11-16(18)21)25-20-22-9-8-19(26-20)24-15-10-13-4-2-3-5-17(13)23-12-15/h2-12H,1H3,(H2,22,24,25,26)
InChIKeySAMIQLMBNZKNQT-UHFFFAOYSA-N
MW377.84 g/mol
LogP5.17
Rot. Bonds5

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

2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 20826930) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
PubChem CID20826930
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC Name2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1Cl
InChIInChI=1S/C20H16ClN5O/c1-27-18-7-6-14(11-16(18)21)25-20-22-9-8-19(26-20)24-15-10-13-4-2-3-5-17(13)23-12-15/h2-12H,1H3,(H2,22,24,25,26)
InChIKeySAMIQLMBNZKNQT-UHFFFAOYSA-N
XLogP5.17
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.84
LogP ≤ 55.17
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-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 20826930) is 2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine is COc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The InChIKey is SAMIQLMBNZKNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O/c1-27-18-7-6-14(11-16(18)21)25-20-22-9-8-19(26-20)24-15-10-13-4-2-3-5-17(13)23-12-15/h2-12H,1H3,(H2,22,24,25,26).
What are the key properties of 2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
2-N-(3-chloro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 377.84 g/mol, XLogP of 5.17, 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-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 20826930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).