5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide

C27H31N5O2 — CID 175161103

IUPAC5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide
SMILESCc1ccc(Nc2ccc(C(=O)Nc3ncccn3)cc2C2CC2)cc1C(=O)NCCC(C)C
InChIInChI=1S/C27H31N5O2/c1-17(2)11-14-28-26(34)22-16-21(9-5-18(22)3)31-24-10-8-20(15-23(24)19-6-7-19)25(33)32-27-29-12-4-13-30-27/h4-5,8-10,12-13,15-17,19,31H,6-7,11,14H2,1-3H3,(H,28,34)(H,29,30,32,33)
InChIKeyIILLHOXFRANKTD-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.43
Rot. Bonds9

About 5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide

5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide (PubChem CID 175161103) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide
PubChem CID175161103
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide
SMILESCc1ccc(Nc2ccc(C(=O)Nc3ncccn3)cc2C2CC2)cc1C(=O)NCCC(C)C
InChIInChI=1S/C27H31N5O2/c1-17(2)11-14-28-26(34)22-16-21(9-5-18(22)3)31-24-10-8-20(15-23(24)19-6-7-19)25(33)32-27-29-12-4-13-30-27/h4-5,8-10,12-13,15-17,19,31H,6-7,11,14H2,1-3H3,(H,28,34)(H,29,30,32,33)
InChIKeyIILLHOXFRANKTD-UHFFFAOYSA-N
XLogP5.43
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide
CID 175154520
3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146300556
2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide
CID 162348627
2-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]-N-(3-methylbutyl)benzamide
CID 146295816
3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 167622489
4-N-(3,4-dimethylphenyl)-2-N-(3-methylbutyl)pyridine-2,4-dicarboxamide
CID 109089662
4-(3-methoxyanilino)-3-methyl-N-(3-methylbutyl)benzamide
CID 58173078
3-cyclopropyl-N-(4,5-dihydro-1H-imidazol-2-yl)-4-[3-[2-(oxan-4-yl)ethylcarbamoyl]anilino]benzamide
CID 155586831
3-N-(3,5-dimethylphenyl)-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109056183
3-amino-4-methyl-N-pyrimidin-2-ylbenzamide
CID 24691828
3-cyclopropyl-4-[3-(1-hydroxypropan-2-ylcarbamoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295658
5-methyl-2-(methylamino)-N-(3-methylbutyl)benzamide
CID 55083223

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide?
The IUPAC name of 5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide (CID 175161103) is 5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide?
The canonical SMILES for 5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide is Cc1ccc(Nc2ccc(C(=O)Nc3ncccn3)cc2C2CC2)cc1C(=O)NCCC(C)C.
What is the InChIKey of 5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide?
The InChIKey is IILLHOXFRANKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-17(2)11-14-28-26(34)22-16-21(9-5-18(22)3)31-24-10-8-20(15-23(24)19-6-7-19)25(33)32-27-29-12-4-13-30-27/h4-5,8-10,12-13,15-17,19,31H,6-7,11,14H2,1-3H3,(H,28,34)(H,29,30,32,33).
What are the key properties of 5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide?
5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide has a molecular weight of 457.58 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 175161103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).