4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C23H30N6 — CID 153014776

IUPAC4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCCC4)cc3)nc12
InChIInChI=1S/C23H30N6/c1-2-3-12-25-22-21-20(27-23(24)28-22)11-10-19(26-21)15-17-6-8-18(9-7-17)16-29-13-4-5-14-29/h6-11H,2-5,12-16H2,1H3,(H3,24,25,27,28)
InChIKeyVATJFNNTPBAGST-UHFFFAOYSA-N
MW390.54 g/mol
LogP4.01
Rot. Bonds8

About 4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 153014776) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is 4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID153014776
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCCC4)cc3)nc12
InChIInChI=1S/C23H30N6/c1-2-3-12-25-22-21-20(27-23(24)28-22)11-10-19(26-21)15-17-6-8-18(9-7-17)16-29-13-4-5-14-29/h6-11H,2-5,12-16H2,1H3,(H3,24,25,27,28)
InChIKeyVATJFNNTPBAGST-UHFFFAOYSA-N
XLogP4.01
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 54.01
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-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 153014776) is 4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCCC4)cc3)nc12.
What is the InChIKey of 4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is VATJFNNTPBAGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6/c1-2-3-12-25-22-21-20(27-23(24)28-22)11-10-19(26-21)15-17-6-8-18(9-7-17)16-29-13-4-5-14-29/h6-11H,2-5,12-16H2,1H3,(H3,24,25,27,28).
What are the key properties of 4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 390.54 g/mol, XLogP of 4.01, 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-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 153014776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).