7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine

C19H23N5O3 — CID 46241325

IUPAC7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine
SMILES[2H]c1c(C([2H])([2H])Nc2cc(OC)c(OC)c(OC)c2)c(C([2H])([2H])[2H])c2c(N)nc(N)nc2c1[2H]
InChIInChI=1S/C19H23N5O3/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/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/i1D3,5D,6D,9D2
InChIKeyNOYPYLRCIDNJJB-PQNPREMJSA-N
MW376.47 g/mol
LogP2.74
Rot. Bonds7

About 7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine

7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine (PubChem CID 46241325) has the molecular formula C19H23N5O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is 7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine
PubChem CID46241325
Molecular FormulaC19H23N5O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine
SMILES[2H]c1c(C([2H])([2H])Nc2cc(OC)c(OC)c(OC)c2)c(C([2H])([2H])[2H])c2c(N)nc(N)nc2c1[2H]
InChIInChI=1S/C19H23N5O3/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/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/i1D3,5D,6D,9D2
InChIKeyNOYPYLRCIDNJJB-PQNPREMJSA-N
XLogP2.74
TPSA117.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine?
The IUPAC name of 7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine (CID 46241325) is 7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine?
The canonical SMILES for 7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine is [2H]c1c(C([2H])([2H])Nc2cc(OC)c(OC)c(OC)c2)c(C([2H])([2H])[2H])c2c(N)nc(N)nc2c1[2H].
What is the InChIKey of 7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine?
The InChIKey is NOYPYLRCIDNJJB-PQNPREMJSA-N. The full InChI is InChI=1S/C19H23N5O3/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/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/i1D3,5D,6D,9D2.
What are the key properties of 7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine?
7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine has a molecular weight of 376.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 46241325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).