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

C21H29N5O6 — CID 21186988

IUPACacetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate
SMILESCC(=O)O.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O
InChIInChI=1S/C19H23N5O3.C2H4O2.H2O/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);1H2
InChIKeyNVDQULLLJIPDRP-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.01
Rot. Bonds6

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

acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate (PubChem CID 21186988) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate.

Molecular Properties

Compound Nameacetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate
PubChem CID21186988
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Nameacetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate
SMILESCC(=O)O.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O
InChIInChI=1S/C19H23N5O3.C2H4O2.H2O/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);1H2
InChIKeyNVDQULLLJIPDRP-UHFFFAOYSA-N
XLogP2.01
TPSA186.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.01
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;hydrate?
The IUPAC name of acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate (CID 21186988) is acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate.
What is the SMILES notation for acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate?
The canonical SMILES for acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate is CC(=O)O.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O.
What is the InChIKey of acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate?
The InChIKey is NVDQULLLJIPDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.C2H4O2.H2O/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);1H2.
What are the key properties of acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate?
acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate has a molecular weight of 447.49 g/mol, XLogP of 2.01, 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;hydrate is sourced from PubChem (CID 21186988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).