acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine

C21H27N5O5 — CID 21186984

IUPACacetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
SMILESCC(=O)O.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIInChI=1S/C19H23N5O3.C2H4O2/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(3)4/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1H3,(H,3,4)
InChIKeyLZAHAWHPLGBAQD-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.83
Rot. Bonds6

About acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine

acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine (PubChem CID 21186984) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Nameacetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
PubChem CID21186984
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Nameacetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
SMILESCC(=O)O.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIInChI=1S/C19H23N5O3.C2H4O2/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(3)4/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1H3,(H,3,4)
InChIKeyLZAHAWHPLGBAQD-UHFFFAOYSA-N
XLogP2.83
TPSA154.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.83
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 acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
The IUPAC name of acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine (CID 21186984) is acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
The canonical SMILES for acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine is CC(=O)O.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.
What is the InChIKey of acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
The InChIKey is LZAHAWHPLGBAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.C2H4O2/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(3)4/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1H3,(H,3,4).
What are the key properties of acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine has a molecular weight of 429.48 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 21186984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).