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

C38H46N10O6 — CID 70422933

IUPAC5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIInChI=1S/2C19H23N5O3/c2*1-10-11(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/h2*5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
InChIKeyORJAZSMEELQQSN-UHFFFAOYSA-N
MW738.85 g/mol
LogP5.48
Rot. Bonds12

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

5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine (PubChem CID 70422933) has the molecular formula C38H46N10O6 and a molecular weight of 738.85 g/mol. Its IUPAC name is 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
PubChem CID70422933
Molecular FormulaC38H46N10O6
Molecular Weight738.85 g/mol
Exact Mass738.36
IUPAC Name5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIInChI=1S/2C19H23N5O3/c2*1-10-11(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/h2*5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
InChIKeyORJAZSMEELQQSN-UHFFFAOYSA-N
XLogP5.48
TPSA235.08 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 174821839
6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine
CID 46240487
(2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid
CID 68969749
5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 169435987
tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate
CID 71157253
7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine
CID 46241325
(2,4-diamino-5-methylquinazolin-6-yl)methanol
CID 57308602
N-[(5-amino-2-methoxyphenyl)methyl]-3,4,5-trimethoxyaniline
CID 142222409
7,8-dideuterio-6-[dideuterio-[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-methylquinazoline-2,4-diamine
CID 46241226
5-methylquinazoline-2,4,6-triamine
CID 13413778
3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride
CID 134114923
5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine
CID 71027066

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
The IUPAC name of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine (CID 70422933) is 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine is COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.
What is the InChIKey of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
The InChIKey is ORJAZSMEELQQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H23N5O3/c2*1-10-11(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/h2*5-8,22H,9H2,1-4H3,(H4,20,21,23,24).
What are the key properties of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?
5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine has a molecular weight of 738.85 g/mol, XLogP of 5.48, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 70422933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).