8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one

C22H32N6O2 — CID 167226774

IUPAC8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc(N)c2c(n1)CN(Cc1ccc(CN(CC)CC)cc1)C(=O)N2
InChIInChI=1S/C22H32N6O2/c1-4-7-12-30-21-24-18-15-28(22(29)25-19(18)20(23)26-21)14-17-10-8-16(9-11-17)13-27(5-2)6-3/h8-11H,4-7,12-15H2,1-3H3,(H,25,29)(H2,23,24,26)
InChIKeyDYIJFSYUXWWABR-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.63
Rot. Bonds10

About 8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one

8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (PubChem CID 167226774) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
PubChem CID167226774
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc(N)c2c(n1)CN(Cc1ccc(CN(CC)CC)cc1)C(=O)N2
InChIInChI=1S/C22H32N6O2/c1-4-7-12-30-21-24-18-15-28(22(29)25-19(18)20(23)26-21)14-17-10-8-16(9-11-17)13-27(5-2)6-3/h8-11H,4-7,12-15H2,1-3H3,(H,25,29)(H2,23,24,26)
InChIKeyDYIJFSYUXWWABR-UHFFFAOYSA-N
XLogP3.63
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.63
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 8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The IUPAC name of 8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (CID 167226774) is 8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.
What is the SMILES notation for 8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The canonical SMILES for 8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is CCCCOc1nc(N)c2c(n1)CN(Cc1ccc(CN(CC)CC)cc1)C(=O)N2.
What is the InChIKey of 8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The InChIKey is DYIJFSYUXWWABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-4-7-12-30-21-24-18-15-28(22(29)25-19(18)20(23)26-21)14-17-10-8-16(9-11-17)13-27(5-2)6-3/h8-11H,4-7,12-15H2,1-3H3,(H,25,29)(H2,23,24,26).
What are the key properties of 8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one has a molecular weight of 412.54 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is sourced from PubChem (CID 167226774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).