6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide

C24H23N5O — CID 112852272

IUPAC6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)Nc2cccc3cccnc23)nc(-c2ccccc2)n1
InChIInChI=1S/C24H23N5O/c1-2-3-14-25-21-16-20(27-23(29-21)18-9-5-4-6-10-18)24(30)28-19-13-7-11-17-12-8-15-26-22(17)19/h4-13,15-16H,2-3,14H2,1H3,(H,28,30)(H,25,27,29)
InChIKeyIISLKVLUDODQAE-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.16
Rot. Bonds7

About 6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide

6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide (PubChem CID 112852272) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide
PubChem CID112852272
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)Nc2cccc3cccnc23)nc(-c2ccccc2)n1
InChIInChI=1S/C24H23N5O/c1-2-3-14-25-21-16-20(27-23(29-21)18-9-5-4-6-10-18)24(30)28-19-13-7-11-17-12-8-15-26-22(17)19/h4-13,15-16H,2-3,14H2,1H3,(H,28,30)(H,25,27,29)
InChIKeyIISLKVLUDODQAE-UHFFFAOYSA-N
XLogP5.16
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(pentylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 112846784
6-(butylamino)-N-(2-fluorophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112852260
2-phenyl-6-(propan-2-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 112851568
5-(butylamino)-N-quinolin-8-ylpyridine-2-carboxamide
CID 109180980
N-(2-cyanophenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851336
2-phenyl-N-propan-2-yl-6-(quinolin-8-ylamino)pyrimidine-4-carboxamide
CID 112851683
6-[3-(dimethylamino)propylamino]-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109344830
N-(3-acetamidophenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851324
N-(3-acetylphenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851322
2-(3-phenylpropylamino)-N-quinolin-8-ylpyridine-4-carboxamide
CID 109174892
6-[2-(dimethylamino)ethylamino]-2-phenyl-N-(2-phenylphenyl)pyrimidine-4-carboxamide
CID 42603313
6-[2-(dimethylamino)ethylamino]-N-(2-methylphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853624

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide?
The IUPAC name of 6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide (CID 112852272) is 6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide is CCCCNc1cc(C(=O)Nc2cccc3cccnc23)nc(-c2ccccc2)n1.
What is the InChIKey of 6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide?
The InChIKey is IISLKVLUDODQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-2-3-14-25-21-16-20(27-23(29-21)18-9-5-4-6-10-18)24(30)28-19-13-7-11-17-12-8-15-26-22(17)19/h4-13,15-16H,2-3,14H2,1H3,(H,28,30)(H,25,27,29).
What are the key properties of 6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide?
6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-2-phenyl-N-quinolin-8-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 112852272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).