N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide

C27H21N5O — CID 142724053

IUPACN-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide
SMILESO=C(Nc1cc(-c2ccc(NCc3ccccc3)cc2)ncn1)c1ccnc2ccccc12
InChIInChI=1S/C27H21N5O/c33-27(23-14-15-28-24-9-5-4-8-22(23)24)32-26-16-25(30-18-31-26)20-10-12-21(13-11-20)29-17-19-6-2-1-3-7-19/h1-16,18,29H,17H2,(H,30,31,32,33)
InChIKeyZLXJHNKUDHKDDO-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.56
Rot. Bonds6

About N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide

N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide (PubChem CID 142724053) has the molecular formula C27H21N5O and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide
PubChem CID142724053
Molecular FormulaC27H21N5O
Molecular Weight431.50 g/mol
Exact Mass431.17
IUPAC NameN-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide
SMILESO=C(Nc1cc(-c2ccc(NCc3ccccc3)cc2)ncn1)c1ccnc2ccccc12
InChIInChI=1S/C27H21N5O/c33-27(23-14-15-28-24-9-5-4-8-22(23)24)32-26-16-25(30-18-31-26)20-10-12-21(13-11-20)29-17-19-6-2-1-3-7-19/h1-16,18,29H,17H2,(H,30,31,32,33)
InChIKeyZLXJHNKUDHKDDO-UHFFFAOYSA-N
XLogP5.56
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide
CID 142724100
N-[2-[3-(quinolin-4-ylmethylamino)phenyl]phenyl]quinoline-4-carboxamide
CID 142723917
N-(2-phenylphenyl)quinoline-4-carboxamide
CID 142724043
N-[2-(chloromethyl)phenyl]quinoline-4-carboxamide
CID 114298272
N-(4-bromo-3-fluorophenyl)quinoline-4-carboxamide
CID 79012185
2-(4-acetamidophenyl)-N-benzylquinoline-4-carboxamide
CID 50816051
N-[(3-hydroxyphenyl)methyl]quinoline-4-carboxamide
CID 112733916
2-hydroxy-N-[6-(4-hydroxyphenyl)pyrimidin-4-yl]-2-methyl-3-phenylpropanamide
CID 174484937
N-[5-(benzylamino)-2-pyridinyl]benzamide
CID 113026368
N-(4-bromo-3-methylphenyl)quinoline-4-carboxamide
CID 78911729
N-[2-chloro-5-(propanoylamino)phenyl]quinoline-4-carboxamide
CID 171686511
N-(2-amino-4-hydroxyphenyl)quinoline-4-carboxamide
CID 107697606

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide?
The IUPAC name of N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide (CID 142724053) is N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide is O=C(Nc1cc(-c2ccc(NCc3ccccc3)cc2)ncn1)c1ccnc2ccccc12.
What is the InChIKey of N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide?
The InChIKey is ZLXJHNKUDHKDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O/c33-27(23-14-15-28-24-9-5-4-8-22(23)24)32-26-16-25(30-18-31-26)20-10-12-21(13-11-20)29-17-19-6-2-1-3-7-19/h1-16,18,29H,17H2,(H,30,31,32,33).
What are the key properties of N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide?
N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide is sourced from PubChem (CID 142724053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).