4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one

C21H28N6O2 — CID 126622875

IUPAC4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(N3CCCC3)cc1)CC(=O)N2
InChIInChI=1S/C21H28N6O2/c1-2-3-12-29-21-24-19(22)18-20(25-21)27(14-17(28)23-18)13-15-6-8-16(9-7-15)26-10-4-5-11-26/h6-9H,2-5,10-14H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyCPABTKUPVYUXHQ-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.80
Rot. Bonds7

About 4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one (PubChem CID 126622875) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one
PubChem CID126622875
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(N3CCCC3)cc1)CC(=O)N2
InChIInChI=1S/C21H28N6O2/c1-2-3-12-29-21-24-19(22)18-20(25-21)27(14-17(28)23-18)13-15-6-8-16(9-7-15)26-10-4-5-11-26/h6-9H,2-5,10-14H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyCPABTKUPVYUXHQ-UHFFFAOYSA-N
XLogP2.80
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one (CID 126622875) is 4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(N3CCCC3)cc1)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one?
The InChIKey is CPABTKUPVYUXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-2-3-12-29-21-24-19(22)18-20(25-21)27(14-17(28)23-18)13-15-6-8-16(9-7-15)26-10-4-5-11-26/h6-9H,2-5,10-14H2,1H3,(H,23,28)(H2,22,24,25).
What are the key properties of 4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one has a molecular weight of 396.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 126622875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).