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

C22H27N7O2 — CID 167226517

IUPAC8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc(N)c2c(n1)CN(Cc1ccc(Cn3ccnc3)c(C)c1)C(=O)N2
InChIInChI=1S/C22H27N7O2/c1-3-4-9-31-21-25-18-13-29(22(30)26-19(18)20(23)27-21)11-16-5-6-17(15(2)10-16)12-28-8-7-24-14-28/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,26,30)(H2,23,25,27)
InChIKeyULZDEBMPXZAVOT-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.34
Rot. Bonds8

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

8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (PubChem CID 167226517) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
PubChem CID167226517
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc(N)c2c(n1)CN(Cc1ccc(Cn3ccnc3)c(C)c1)C(=O)N2
InChIInChI=1S/C22H27N7O2/c1-3-4-9-31-21-25-18-13-29(22(30)26-19(18)20(23)27-21)11-16-5-6-17(15(2)10-16)12-28-8-7-24-14-28/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,26,30)(H2,23,25,27)
InChIKeyULZDEBMPXZAVOT-UHFFFAOYSA-N
XLogP3.34
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 167226774
8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 164596630
8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 167226318
4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one
CID 126622875
4-amino-2-butoxy-8-[[4-[deuterio(pyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 158723870
8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 164596717
4-amino-2-butoxy-8-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 90736981
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 59359835
4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
CID 59359802
4-amino-2-[(3R)-3-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159031779
4-amino-2-[(1R)-1-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159854627
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
CID 134382172

Frequently Asked Questions

What is the IUPAC name of 8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The IUPAC name of 8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (CID 167226517) is 8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.
What is the SMILES notation for 8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The canonical SMILES for 8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is CCCCOc1nc(N)c2c(n1)CN(Cc1ccc(Cn3ccnc3)c(C)c1)C(=O)N2.
What is the InChIKey of 8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The InChIKey is ULZDEBMPXZAVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-3-4-9-31-21-25-18-13-29(22(30)26-19(18)20(23)27-21)11-16-5-6-17(15(2)10-16)12-28-8-7-24-14-28/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,26,30)(H2,23,25,27).
What are the key properties of 8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one has a molecular weight of 421.51 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-butoxy-3-[[4-(imidazol-1-ylmethyl)-3-methylphenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is sourced from PubChem (CID 167226517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).