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

C24H28ClN5O2 — CID 73328884

IUPAC3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CCCN3C4C(=O)N(Cc5cccc(Cl)c5)C(=O)N(C)C4NC23)c(C)c1
InChIInChI=1S/C24H28ClN5O2/c1-15-8-9-19(16(2)12-15)28-10-5-11-29-20-21(26-23(28)29)27(3)24(32)30(22(20)31)14-17-6-4-7-18(25)13-17/h4,6-9,12-13,20-21,23,26H,5,10-11,14H2,1-3H3
InChIKeyKXXKDFUHELPWDL-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.14
Rot. Bonds3

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

3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 73328884) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID73328884
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CCCN3C4C(=O)N(Cc5cccc(Cl)c5)C(=O)N(C)C4NC23)c(C)c1
InChIInChI=1S/C24H28ClN5O2/c1-15-8-9-19(16(2)12-15)28-10-5-11-29-20-21(26-23(28)29)27(3)24(32)30(22(20)31)14-17-6-4-7-18(25)13-17/h4,6-9,12-13,20-21,23,26H,5,10-11,14H2,1-3H3
InChIKeyKXXKDFUHELPWDL-UHFFFAOYSA-N
XLogP3.14
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-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-(4-chlorophenyl)-3-[(3-chlorophenyl)methyl]-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78332202
3-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78347175
3-[(4-chlorophenyl)methyl]-1-methyl-9-(3-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78334701
3-benzyl-9-(3,5-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78335244
9-(5-chloro-2-methylphenyl)-1-methyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73284207
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
9-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78369525
9-(4-ethylphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78379225
3-[(2-chlorophenyl)methyl]-9-(2,3-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283824
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
1-methyl-9-(3-methylphenyl)-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78356980
7-[(3-chlorophenyl)methyl]-3,9-dimethyl-1-(2-methylprop-2-enyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280345

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 73328884) is 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2CCCN3C4C(=O)N(Cc5cccc(Cl)c5)C(=O)N(C)C4NC23)c(C)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is KXXKDFUHELPWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-15-8-9-19(16(2)12-15)28-10-5-11-29-20-21(26-23(28)29)27(3)24(32)30(22(20)31)14-17-6-4-7-18(25)13-17/h4,6-9,12-13,20-21,23,26H,5,10-11,14H2,1-3H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 453.97 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 73328884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).