1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine

C26H29N7O3 — CID 174821839

IUPAC1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.c1ccc2[nH]cnc2c1
InChIInChI=1S/C19H23N5O3.C7H6N2/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;1-2-4-7-6(3-1)8-5-9-7/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-5H,(H,8,9)
InChIKeyYGUDYURUCXVONN-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.30
Rot. Bonds6

About 1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine

1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine (PubChem CID 174821839) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
PubChem CID174821839
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.c1ccc2[nH]cnc2c1
InChIInChI=1S/C19H23N5O3.C7H6N2/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;1-2-4-7-6(3-1)8-5-9-7/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-5H,(H,8,9)
InChIKeyYGUDYURUCXVONN-UHFFFAOYSA-N
XLogP4.30
TPSA146.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
The IUPAC name of 1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine (CID 174821839) is 1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine is COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
The InChIKey is YGUDYURUCXVONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.C7H6N2/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;1-2-4-7-6(3-1)8-5-9-7/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-5H,(H,8,9).
What are the key properties of 1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine has a molecular weight of 487.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 174821839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).