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

C21H31N5O3 — CID 73328601

IUPAC9-(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
SMILESCCCN1C(=O)C2C(NC3N(c4cc(C)ccc4OC)CC(C)CN23)N(C)C1=O
InChIInChI=1S/C21H31N5O3/c1-6-9-24-19(27)17-18(23(4)21(24)28)22-20-25(11-14(3)12-26(17)20)15-10-13(2)7-8-16(15)29-5/h7-8,10,14,17-18,20,22H,6,9,11-12H2,1-5H3
InChIKeyLEGLYXQXTGKDLJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.65
Rot. Bonds4

About 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

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 (PubChem CID 73328601) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID73328601
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name9-(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
SMILESCCCN1C(=O)C2C(NC3N(c4cc(C)ccc4OC)CC(C)CN23)N(C)C1=O
InChIInChI=1S/C21H31N5O3/c1-6-9-24-19(27)17-18(23(4)21(24)28)22-20-25(11-14(3)12-26(17)20)15-10-13(2)7-8-16(15)29-5/h7-8,10,14,17-18,20,22H,6,9,11-12H2,1-5H3
InChIKeyLEGLYXQXTGKDLJ-UHFFFAOYSA-N
XLogP1.65
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73328603
3-butyl-9-(2-methoxy-5-methylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78508121
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
9-(4-chlorophenyl)-1,7-dimethyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78327970
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
9-(3-chloro-4-methoxyphenyl)-1-methyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78415661
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
3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78332429
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
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
1,7-dimethyl-9-(3-methylphenyl)-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74732686
3-[(2,5-dimethylphenyl)methyl]-9-(4-ethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74739824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C(=O)C2C(NC3N(c4cc(C)ccc4OC)CC(C)CN23)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is LEGLYXQXTGKDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-6-9-24-19(27)17-18(23(4)21(24)28)22-20-25(11-14(3)12-26(17)20)15-10-13(2)7-8-16(15)29-5/h7-8,10,14,17-18,20,22H,6,9,11-12H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 401.51 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73328601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).