9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C18H25N5O4 — CID 74690408

IUPAC9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(N2CC(C)CN3C4C(=O)NC(=O)N(C)C4NC23)c1
InChIInChI=1S/C18H25N5O4/c1-10-8-22(12-7-11(26-3)5-6-13(12)27-4)17-19-15-14(23(17)9-10)16(24)20-18(25)21(15)2/h5-7,10,14-15,17,19H,8-9H2,1-4H3,(H,20,24,25)
InChIKeyAMCMOSWMANEAGV-UHFFFAOYSA-N
MW375.43 g/mol
LogP0.22
Rot. Bonds3

About 9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 74690408) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is 9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID74690408
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(N2CC(C)CN3C4C(=O)NC(=O)N(C)C4NC23)c1
InChIInChI=1S/C18H25N5O4/c1-10-8-22(12-7-11(26-3)5-6-13(12)27-4)17-19-15-14(23(17)9-10)16(24)20-18(25)21(15)2/h5-7,10,14-15,17,19H,8-9H2,1-4H3,(H,20,24,25)
InChIKeyAMCMOSWMANEAGV-UHFFFAOYSA-N
XLogP0.22
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73328599
3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74747218
9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73328601
methyl 2-[9-(2,5-dimethoxyphenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
CID 73328587
9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78211413
9-(3-methoxyphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 75653500
9-(5-chloro-2-methylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74687675
1-(2,5-dimethoxyphenyl)-2-methylpiperazine
CID 64938786
1-(2,5-dimethoxyphenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64956799
9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78371062
1-(2,5-dimethoxyphenyl)imidazolidine-2,4-dione
CID 4770213
(1R,2R,6R,7R)-4-(2,5-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98762580

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 74690408) is 9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(OC)c(N2CC(C)CN3C4C(=O)NC(=O)N(C)C4NC23)c1.
What is the InChIKey of 9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is AMCMOSWMANEAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-10-8-22(12-7-11(26-3)5-6-13(12)27-4)17-19-15-14(23(17)9-10)16(24)20-18(25)21(15)2/h5-7,10,14-15,17,19H,8-9H2,1-4H3,(H,20,24,25).
What are the key properties of 9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 375.43 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 74690408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).