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

C19H24N5O3+ — CID 5582

IUPAC5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine
SMILESCOc1cc(NCc2ccc3nc(N)[nH+]c(N)c3c2C)cc(OC)c1OC
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)/p+1
InChIKeyNOYPYLRCIDNJJB-UHFFFAOYSA-O
MW370.43 g/mol
LogP2.16
Rot. Bonds6

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

5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine (PubChem CID 5582) has the molecular formula C19H24N5O3+ and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine.

Molecular Properties

Compound Name5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine
PubChem CID5582
Molecular FormulaC19H24N5O3+
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine
SMILESCOc1cc(NCc2ccc3nc(N)[nH+]c(N)c3c2C)cc(OC)c1OC
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)/p+1
InChIKeyNOYPYLRCIDNJJB-UHFFFAOYSA-O
XLogP2.16
TPSA118.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine?
The IUPAC name of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine (CID 5582) is 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine.
What is the SMILES notation for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine?
The canonical SMILES for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine is COc1cc(NCc2ccc3nc(N)[nH+]c(N)c3c2C)cc(OC)c1OC.
What is the InChIKey of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine?
The InChIKey is NOYPYLRCIDNJJB-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine?
5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine has a molecular weight of 370.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine is sourced from PubChem (CID 5582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).