N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

C27H26N6 — CID 25115316

IUPACN-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H26N6/c1-17-7-8-18(25-30-22-10-9-20(27(2,3)4)15-24(22)31-25)14-23(17)33-26-29-13-11-21(32-26)19-6-5-12-28-16-19/h5-16H,1-4H3,(H,30,31)(H,29,32,33)
InChIKeyMEGGFJUCGLAXBA-UHFFFAOYSA-N
MW434.55 g/mol
LogP6.43
Rot. Bonds4

About N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 25115316) has the molecular formula C27H26N6 and a molecular weight of 434.55 g/mol. Its IUPAC name is N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID25115316
Molecular FormulaC27H26N6
Molecular Weight434.55 g/mol
Exact Mass434.22
IUPAC NameN-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H26N6/c1-17-7-8-18(25-30-22-10-9-20(27(2,3)4)15-24(22)31-25)14-23(17)33-26-29-13-11-21(32-26)19-6-5-12-28-16-19/h5-16H,1-4H3,(H,30,31)(H,29,32,33)
InChIKeyMEGGFJUCGLAXBA-UHFFFAOYSA-N
XLogP6.43
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(6-ethyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 25115318
6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine
CID 90468101
N-[2-(aminomethyl)-5-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 174611243
N-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 127040861
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonyl chloride
CID 87660156
2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine
CID 58408362
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
5-methoxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-indole-2-carboxamide
CID 59198189
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 25115316) is N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is MEGGFJUCGLAXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6/c1-17-7-8-18(25-30-22-10-9-20(27(2,3)4)15-24(22)31-25)14-23(17)33-26-29-13-11-21(32-26)19-6-5-12-28-16-19/h5-16H,1-4H3,(H,30,31)(H,29,32,33).
What are the key properties of N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 434.55 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 25115316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).