N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C27H21F2N5O4 — CID 146966883

About N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 146966883) has the molecular formula C27H21F2N5O4 and a molecular weight of 517.49 g/mol. Its IUPAC name is N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
• PubChem CID: 146966883
• Molecular Formula: C27H21F2N5O4
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.16
• IUPAC Name: N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Cc2cccc(N)c2)nc1
• InChI: InChI=1S/C27H21F2N5O4/c1-15-5-7-19(33-25(35)17-6-8-22-23(11-17)38-27(28,29)37-22)12-21(15)26(36)34-20-13-31-24(32-14-20)10-16-3-2-4-18(30)9-16/h2-9,11-14H,10,30H2,1H3,(H,33,35)(H,34,36)
• InChIKey: ALRDOIYRDLAYQB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 128.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 146966883) is N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Cc2cccc(N)c2)nc1.

What is the InChIKey of N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?

The InChIKey is ALRDOIYRDLAYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O4/c1-15-5-7-19(33-25(35)17-6-8-22-23(11-17)38-27(28,29)37-22)12-21(15)26(36)34-20-13-31-24(32-14-20)10-16-3-2-4-18(30)9-16/h2-9,11-14H,10,30H2,1H3,(H,33,35)(H,34,36).

What are the key properties of N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?

N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 517.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 146966883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).