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

C21H28N6 — CID 166632732

IUPAC4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccccc3CN(C)C)nc12
InChIInChI=1S/C21H28N6/c1-4-5-12-23-20-19-18(25-21(22)26-20)11-10-17(24-19)13-15-8-6-7-9-16(15)14-27(2)3/h6-11H,4-5,12-14H2,1-3H3,(H3,22,23,25,26)
InChIKeyCOESQVJWHNEPPM-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.47
Rot. Bonds8

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

4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 166632732) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID166632732
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccccc3CN(C)C)nc12
InChIInChI=1S/C21H28N6/c1-4-5-12-23-20-19-18(25-21(22)26-20)11-10-17(24-19)13-15-8-6-7-9-16(15)14-27(2)3/h6-11H,4-5,12-14H2,1-3H3,(H3,22,23,25,26)
InChIKeyCOESQVJWHNEPPM-UHFFFAOYSA-N
XLogP3.47
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 166632732) is 4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2ccc(Cc3ccccc3CN(C)C)nc12.
What is the InChIKey of 4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is COESQVJWHNEPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-4-5-12-23-20-19-18(25-21(22)26-20)11-10-17(24-19)13-15-8-6-7-9-16(15)14-27(2)3/h6-11H,4-5,12-14H2,1-3H3,(H3,22,23,25,26).
What are the key properties of 4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 364.50 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 166632732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).