5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine

C23H31N5O3 — CID 90800414

IUPAC5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine
SMILESCOc1c(C)c(NCc2c(C)c(C)c3nc(N)nc(N)c3c2C)c(C)c(OC)c1OC
InChIInChI=1S/C23H31N5O3/c1-10-11(2)18-16(22(24)28-23(25)27-18)12(3)15(10)9-26-17-13(4)19(29-6)21(31-8)20(30-7)14(17)5/h26H,9H2,1-8H3,(H4,24,25,27,28)
InChIKeyZFAMLKZBVQFQQJ-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.97
Rot. Bonds6

About 5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine

5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine (PubChem CID 90800414) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine
PubChem CID90800414
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine
SMILESCOc1c(C)c(NCc2c(C)c(C)c3nc(N)nc(N)c3c2C)c(C)c(OC)c1OC
InChIInChI=1S/C23H31N5O3/c1-10-11(2)18-16(22(24)28-23(25)27-18)12(3)15(10)9-26-17-13(4)19(29-6)21(31-8)20(30-7)14(17)5/h26H,9H2,1-8H3,(H4,24,25,27,28)
InChIKeyZFAMLKZBVQFQQJ-UHFFFAOYSA-N
XLogP3.97
TPSA117.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.97
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 5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine?
The IUPAC name of 5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine (CID 90800414) is 5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine is COc1c(C)c(NCc2c(C)c(C)c3nc(N)nc(N)c3c2C)c(C)c(OC)c1OC.
What is the InChIKey of 5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine?
The InChIKey is ZFAMLKZBVQFQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-10-11(2)18-16(22(24)28-23(25)27-18)12(3)15(10)9-26-17-13(4)19(29-6)21(31-8)20(30-7)14(17)5/h26H,9H2,1-8H3,(H4,24,25,27,28).
What are the key properties of 5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine?
5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine has a molecular weight of 425.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8-trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 90800414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).