6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine

C15H17N7O — CID 44531589

IUPAC6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine
SMILESCOc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C15H17N7O/c1-22(10-3-5-11(23-2)6-4-10)8-9-7-18-14-12(19-9)13(16)20-15(17)21-14/h3-7H,8H2,1-2H3,(H4,16,17,18,20,21)
InChIKeyQDDAPBXKYQIRDT-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.23
Rot. Bonds4

About 6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine

6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine (PubChem CID 44531589) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is 6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine
PubChem CID44531589
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine
SMILESCOc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C15H17N7O/c1-22(10-3-5-11(23-2)6-4-10)8-9-7-18-14-12(19-9)13(16)20-15(17)21-14/h3-7H,8H2,1-2H3,(H4,16,17,18,20,21)
InChIKeyQDDAPBXKYQIRDT-UHFFFAOYSA-N
XLogP1.23
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
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-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine?
The IUPAC name of 6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine (CID 44531589) is 6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine.
What is the SMILES notation for 6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine?
The canonical SMILES for 6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine is COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of 6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine?
The InChIKey is QDDAPBXKYQIRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-22(10-3-5-11(23-2)6-4-10)8-9-7-18-14-12(19-9)13(16)20-15(17)21-14/h3-7H,8H2,1-2H3,(H4,16,17,18,20,21).
What are the key properties of 6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine?
6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine has a molecular weight of 311.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine is sourced from PubChem (CID 44531589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).