2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide

C24H31N5O2 — CID 162348627

IUPAC2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide
SMILESCc1ccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2)cc1C(=O)NCCC(C)C
InChIInChI=1S/C24H31N5O2/c1-16(2)11-14-25-23(31)21-15-20(8-5-17(21)3)28-19-9-6-18(7-10-19)22(30)29-24-26-12-4-13-27-24/h5-10,15-16,28H,4,11-14H2,1-3H3,(H,25,31)(H2,26,27,29,30)
InChIKeyVNLNQWVRHXJRGX-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.59
Rot. Bonds7

About 2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide

2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide (PubChem CID 162348627) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide.

Molecular Properties

Compound Name2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide
PubChem CID162348627
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide
SMILESCc1ccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2)cc1C(=O)NCCC(C)C
InChIInChI=1S/C24H31N5O2/c1-16(2)11-14-25-23(31)21-15-20(8-5-17(21)3)28-19-9-6-18(7-10-19)22(30)29-24-26-12-4-13-27-24/h5-10,15-16,28H,4,11-14H2,1-3H3,(H,25,31)(H2,26,27,29,30)
InChIKeyVNLNQWVRHXJRGX-UHFFFAOYSA-N
XLogP3.59
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide
CID 153391609
3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146300556
4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane
CID 167576537
3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 167645173
5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide
CID 175161103
4-[3-(4-methylpiperazine-1-carbonyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 162348635
4-[3-(piperidin-4-ylmethoxy)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 162348631
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride
CID 44531712
3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 167622489
4-methyl-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82251166
1-N-(3-methylbutyl)-4-N-(2,4,6-trimethylphenyl)benzene-1,4-dicarboxamide
CID 109048639
ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate
CID 109217360

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide?
The IUPAC name of 2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide (CID 162348627) is 2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide.
What is the SMILES notation for 2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide?
The canonical SMILES for 2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide is Cc1ccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2)cc1C(=O)NCCC(C)C.
What is the InChIKey of 2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide?
The InChIKey is VNLNQWVRHXJRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-16(2)11-14-25-23(31)21-15-20(8-5-17(21)3)28-19-9-6-18(7-10-19)22(30)29-24-26-12-4-13-27-24/h5-10,15-16,28H,4,11-14H2,1-3H3,(H,25,31)(H2,26,27,29,30).
What are the key properties of 2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide?
2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide has a molecular weight of 421.55 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide is sourced from PubChem (CID 162348627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).