2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide

C29H29N7O4 — CID 127031431

IUPAC2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1C
InChIInChI=1S/C29H29N7O4/c1-16-4-7-19(13-22(16)30)34-29-32-15-21(26(31-3)36-29)28(38)35-23-14-20(8-5-17(23)2)33-27(37)18-6-9-24-25(12-18)40-11-10-39-24/h4-9,12-15H,10-11,30H2,1-3H3,(H,33,37)(H,35,38)(H2,31,32,34,36)
InChIKeyDLYNQVPHZSOCAZ-UHFFFAOYSA-N
MW539.60 g/mol
LogP4.74
Rot. Bonds7

About 2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide

2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (PubChem CID 127031431) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
PubChem CID127031431
Molecular FormulaC29H29N7O4
Molecular Weight539.60 g/mol
Exact Mass539.23
IUPAC Name2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1C
InChIInChI=1S/C29H29N7O4/c1-16-4-7-19(13-22(16)30)34-29-32-15-21(26(31-3)36-29)28(38)35-23-14-20(8-5-17(23)2)33-27(37)18-6-9-24-25(12-18)40-11-10-39-24/h4-9,12-15H,10-11,30H2,1-3H3,(H,33,37)(H,35,38)(H2,31,32,34,36)
InChIKeyDLYNQVPHZSOCAZ-UHFFFAOYSA-N
XLogP4.74
TPSA152.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (CID 127031431) is 2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1C.
What is the InChIKey of 2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The InChIKey is DLYNQVPHZSOCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-16-4-7-19(13-22(16)30)34-29-32-15-21(26(31-3)36-29)28(38)35-23-14-20(8-5-17(23)2)33-27(37)18-6-9-24-25(12-18)40-11-10-39-24/h4-9,12-15H,10-11,30H2,1-3H3,(H,33,37)(H,35,38)(H2,31,32,34,36).
What are the key properties of 2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide has a molecular weight of 539.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 127031431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).