4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C22H30N6O — CID 166630195

IUPAC4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(OCCN(C)C)cc3)nc12
InChIInChI=1S/C22H30N6O/c1-4-5-12-24-21-20-19(26-22(23)27-21)11-8-17(25-20)15-16-6-9-18(10-7-16)29-14-13-28(2)3/h6-11H,4-5,12-15H2,1-3H3,(H3,23,24,26,27)
InChIKeyXNCCIRRTYYOWQM-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.35
Rot. Bonds10

About 4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 166630195) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID166630195
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(OCCN(C)C)cc3)nc12
InChIInChI=1S/C22H30N6O/c1-4-5-12-24-21-20-19(26-22(23)27-21)11-8-17(25-20)15-16-6-9-18(10-7-16)29-14-13-28(2)3/h6-11H,4-5,12-15H2,1-3H3,(H3,23,24,26,27)
InChIKeyXNCCIRRTYYOWQM-UHFFFAOYSA-N
XLogP3.35
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 166630195) is 4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2ccc(Cc3ccc(OCCN(C)C)cc3)nc12.
What is the InChIKey of 4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is XNCCIRRTYYOWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-4-5-12-24-21-20-19(26-22(23)27-21)11-8-17(25-20)15-16-6-9-18(10-7-16)29-14-13-28(2)3/h6-11H,4-5,12-15H2,1-3H3,(H3,23,24,26,27).
What are the key properties of 4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 394.52 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 166630195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).