3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C22H33N5O2 — CID 78377099

IUPAC3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCN1C(=O)C2C(NC3N(c4cc(C)cc(C)c4)CC(C)CN23)N(C)C1=O
InChIInChI=1S/C22H33N5O2/c1-6-7-8-25-20(28)18-19(24(5)22(25)29)23-21-26(12-16(4)13-27(18)21)17-10-14(2)9-15(3)11-17/h9-11,16,18-19,21,23H,6-8,12-13H2,1-5H3
InChIKeyTZXSQZWJJYCLSK-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.34
Rot. Bonds4

About 3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 78377099) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID78377099
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCN1C(=O)C2C(NC3N(c4cc(C)cc(C)c4)CC(C)CN23)N(C)C1=O
InChIInChI=1S/C22H33N5O2/c1-6-7-8-25-20(28)18-19(24(5)22(25)29)23-21-26(12-16(4)13-27(18)21)17-10-14(2)9-15(3)11-17/h9-11,16,18-19,21,23H,6-8,12-13H2,1-5H3
InChIKeyTZXSQZWJJYCLSK-UHFFFAOYSA-N
XLogP2.34
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-butyl-9-(3,5-dimethylphenyl)-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

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-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
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
3-(3-hydroxypropyl)-1,7-dimethyl-9-phenyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73276729
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
9-(4-chlorophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73280898
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
9-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78370021
9-(3,5-dimethylphenyl)-3-(2-ethoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78346179
1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78348491
3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74739268
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 3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 78377099) is 3-butyl-9-(3,5-dimethylphenyl)-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 3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is CCCCN1C(=O)C2C(NC3N(c4cc(C)cc(C)c4)CC(C)CN23)N(C)C1=O.
What is the InChIKey of 3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is TZXSQZWJJYCLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-6-7-8-25-20(28)18-19(24(5)22(25)29)23-21-26(12-16(4)13-27(18)21)17-10-14(2)9-15(3)11-17/h9-11,16,18-19,21,23H,6-8,12-13H2,1-5H3.
What are the key properties of 3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 399.54 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 78377099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).