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

C22H30N6O2 — CID 46207830

IUPAC4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2
InChIInChI=1S/C22H30N6O2/c1-2-3-12-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-16(7-9-17)13-27-10-4-5-11-27/h6-9H,2-5,10-15H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyKCMWOPSDBUCRQO-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.79
Rot. Bonds8

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

4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46207830) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46207830
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2
InChIInChI=1S/C22H30N6O2/c1-2-3-12-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-16(7-9-17)13-27-10-4-5-11-27/h6-9H,2-5,10-15H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyKCMWOPSDBUCRQO-UHFFFAOYSA-N
XLogP2.79
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.79
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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Related Compounds

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CID 25169548
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240836
6-Amino-9-benzyl-8-hydroxy-2-methoxypurine
CID 9838330
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192
6-Amino-9-benzyl-8-hydroxy-2-propoxypurine
CID 9882749
6-Amino-9-benzyl-2-ethoxy-8-hydroxypurine
CID 9903948
6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-8,9-dihydro-7H-purine-2-carboxamide
CID 11949605
4-Amino-2-butoxy-8-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240432

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46207830) is 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is KCMWOPSDBUCRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-2-3-12-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-16(7-9-17)13-27-10-4-5-11-27/h6-9H,2-5,10-15H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 410.52 g/mol, XLogP of 2.79, 8 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-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46207830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).