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

C28H27N7O4 — CID 122633892

IUPAC2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1C
InChIInChI=1S/C28H27N7O4/c1-15-4-7-18(11-21(15)29)33-28-31-13-20(25(30-3)35-28)27(37)34-22-12-19(8-5-16(22)2)32-26(36)17-6-9-23-24(10-17)39-14-38-23/h4-13H,14,29H2,1-3H3,(H,32,36)(H,34,37)(H2,30,31,33,35)
InChIKeyQAOAHNZKSXUBSE-UHFFFAOYSA-N
MW525.57 g/mol
LogP4.69
Rot. Bonds7

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

2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (PubChem CID 122633892) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
PubChem CID122633892
Molecular FormulaC28H27N7O4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Name2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1C
InChIInChI=1S/C28H27N7O4/c1-15-4-7-18(11-21(15)29)33-28-31-13-20(25(30-3)35-28)27(37)34-22-12-19(8-5-16(22)2)32-26(36)17-6-9-23-24(10-17)39-14-38-23/h4-13H,14,29H2,1-3H3,(H,32,36)(H,34,37)(H2,30,31,33,35)
InChIKeyQAOAHNZKSXUBSE-UHFFFAOYSA-N
XLogP4.69
TPSA152.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (CID 122633892) is 2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1C.
What is the InChIKey of 2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The InChIKey is QAOAHNZKSXUBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-15-4-7-18(11-21(15)29)33-28-31-13-20(25(30-3)35-28)27(37)34-22-12-19(8-5-16(22)2)32-26(36)17-6-9-23-24(10-17)39-14-38-23/h4-13H,14,29H2,1-3H3,(H,32,36)(H,34,37)(H2,30,31,33,35).
What are the key properties of 2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
2-(3-amino-4-methylanilino)-N-[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 4.69, 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-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122633892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).