6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine

C19H23N5O3 — CID 46240487

IUPAC6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine
SMILES[2H]c1c(NCc2ccc3nc(N)nc(N)c3c2C([2H])([2H])[2H])c([2H])c(OC([2H])([2H])[2H])c(OC)c1OC([2H])([2H])[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)/i1D3,2D3,3D3,7D,8D
InChIKeyNOYPYLRCIDNJJB-OSVAIYKDSA-N
MW380.49 g/mol
LogP2.74
Rot. Bonds9

About 6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine

6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine (PubChem CID 46240487) has the molecular formula C19H23N5O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine
PubChem CID46240487
Molecular FormulaC19H23N5O3
Molecular Weight380.49 g/mol
Exact Mass380.25
IUPAC Name6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine
SMILES[2H]c1c(NCc2ccc3nc(N)nc(N)c3c2C([2H])([2H])[2H])c([2H])c(OC([2H])([2H])[2H])c(OC)c1OC([2H])([2H])[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)/i1D3,2D3,3D3,7D,8D
InChIKeyNOYPYLRCIDNJJB-OSVAIYKDSA-N
XLogP2.74
TPSA117.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
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 6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine?
The IUPAC name of 6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine (CID 46240487) is 6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine?
The canonical SMILES for 6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine is [2H]c1c(NCc2ccc3nc(N)nc(N)c3c2C([2H])([2H])[2H])c([2H])c(OC([2H])([2H])[2H])c(OC)c1OC([2H])([2H])[2H].
What is the InChIKey of 6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine?
The InChIKey is NOYPYLRCIDNJJB-OSVAIYKDSA-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)/i1D3,2D3,3D3,7D,8D.
What are the key properties of 6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine?
6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine has a molecular weight of 380.49 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 46240487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).