4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine

C24H26N6 — CID 112906512

IUPAC4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2ccnc(Nc3cccc4cccnc34)n2)c(C)c1
InChIInChI=1S/C24H26N6/c1-4-30(5-2)19-11-12-20(17(3)16-19)27-22-13-15-26-24(29-22)28-21-10-6-8-18-9-7-14-25-23(18)21/h6-16H,4-5H2,1-3H3,(H2,26,27,28,29)
InChIKeyLTTKBUQOSHCUFE-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.67
Rot. Bonds7

About 4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine

4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine (PubChem CID 112906512) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine
PubChem CID112906512
Molecular FormulaC24H26N6
Molecular Weight398.51 g/mol
Exact Mass398.22
IUPAC Name4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2ccnc(Nc3cccc4cccnc34)n2)c(C)c1
InChIInChI=1S/C24H26N6/c1-4-30(5-2)19-11-12-20(17(3)16-19)27-22-13-15-26-24(29-22)28-21-10-6-8-18-9-7-14-25-23(18)21/h6-16H,4-5H2,1-3H3,(H2,26,27,28,29)
InChIKeyLTTKBUQOSHCUFE-UHFFFAOYSA-N
XLogP5.67
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-(diethylamino)-2-methylphenyl]-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112906499
2-N-[4-(diethylamino)phenyl]-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112906119
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-propylpyrimidine-2,4-diamine
CID 112881982
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890511
4-N-(2-tert-butylphenyl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112903339
4-N-(2-ethoxyphenyl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112904843
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112902163
2-N-[4-(diethylamino)-2-methylphenyl]-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892245
2-N-[4-(diethylamino)-2-methylphenyl]-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902106
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513
ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
2-N-(2,5-dichlorophenyl)-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112906494

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine (CID 112906512) is 4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine is CCN(CC)c1ccc(Nc2ccnc(Nc3cccc4cccnc34)n2)c(C)c1.
What is the InChIKey of 4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine?
The InChIKey is LTTKBUQOSHCUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6/c1-4-30(5-2)19-11-12-20(17(3)16-19)27-22-13-15-26-24(29-22)28-21-10-6-8-18-9-7-14-25-23(18)21/h6-16H,4-5H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine?
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine has a molecular weight of 398.51 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(diethylamino)-2-methylphenyl]-2-N-quinolin-8-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 112906512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).