N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide

C27H26N4O — CID 108736802

IUPACN-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide
SMILESCc1nc(Nc2cccc(NC(=O)c3ccc(C(C)C)cc3)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C27H26N4O/c1-18(2)20-12-14-22(15-13-20)27(32)31-24-11-7-10-23(16-24)30-26-17-25(28-19(3)29-26)21-8-5-4-6-9-21/h4-18H,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyHGIMQKREZXIZJS-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.57
Rot. Bonds6

About N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide

N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide (PubChem CID 108736802) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide
PubChem CID108736802
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC NameN-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide
SMILESCc1nc(Nc2cccc(NC(=O)c3ccc(C(C)C)cc3)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C27H26N4O/c1-18(2)20-12-14-22(15-13-20)27(32)31-24-11-7-10-23(16-24)30-26-17-25(28-19(3)29-26)21-8-5-4-6-9-21/h4-18H,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyHGIMQKREZXIZJS-UHFFFAOYSA-N
XLogP6.57
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808442
N-(4-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797118
N-(5-acetyl-2-chlorophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808483
N-(4-methoxyphenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797139
2-cyano-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108759716
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-(6-methyl-2-pyridinyl)benzamide
CID 108808501
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307
2,5-difluoro-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108736855
N-(2-bromophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808430
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-naphthalen-1-ylbenzamide
CID 108797255
3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108736842
N-(2,4-difluorophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808397

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide (CID 108736802) is N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide is Cc1nc(Nc2cccc(NC(=O)c3ccc(C(C)C)cc3)c2)cc(-c2ccccc2)n1.
What is the InChIKey of N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide?
The InChIKey is HGIMQKREZXIZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-18(2)20-12-14-22(15-13-20)27(32)31-24-11-7-10-23(16-24)30-26-17-25(28-19(3)29-26)21-8-5-4-6-9-21/h4-18H,1-3H3,(H,31,32)(H,28,29,30).
What are the key properties of N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide?
N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide has a molecular weight of 422.53 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 108736802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).