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

C24H28ClN5O3 — CID 74730974

IUPAC3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CC(O)CN3C4C(=O)N(Cc5ccc(Cl)cc5)C(=O)N(C)C4NC23)cc1C
InChIInChI=1S/C24H28ClN5O3/c1-14-4-9-18(10-15(14)2)28-12-19(31)13-29-20-21(26-23(28)29)27(3)24(33)30(22(20)32)11-16-5-7-17(25)8-6-16/h4-10,19-21,23,26,31H,11-13H2,1-3H3
InChIKeyBAMACJUTASBPNU-UHFFFAOYSA-N
MW469.97 g/mol
LogP2.12
Rot. Bonds3

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

3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 74730974) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID74730974
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CC(O)CN3C4C(=O)N(Cc5ccc(Cl)cc5)C(=O)N(C)C4NC23)cc1C
InChIInChI=1S/C24H28ClN5O3/c1-14-4-9-18(10-15(14)2)28-12-19(31)13-29-20-21(26-23(28)29)27(3)24(33)30(22(20)32)11-16-5-7-17(25)8-6-16/h4-10,19-21,23,26,31H,11-13H2,1-3H3
InChIKeyBAMACJUTASBPNU-UHFFFAOYSA-N
XLogP2.12
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-dichlorophenyl)methyl]-9-(3,4-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74739895
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
3-[(2-chloro-6-fluorophenyl)methyl]-9-(3,4-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74732797
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
9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74726121
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
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-(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
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
7-[(4-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 73280262
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74686361
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 74730974) is 3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-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-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2CC(O)CN3C4C(=O)N(Cc5ccc(Cl)cc5)C(=O)N(C)C4NC23)cc1C.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is BAMACJUTASBPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-14-4-9-18(10-15(14)2)28-12-19(31)13-29-20-21(26-23(28)29)27(3)24(33)30(22(20)32)11-16-5-7-17(25)8-6-16/h4-10,19-21,23,26,31H,11-13H2,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 469.97 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-9-(3,4-dimethylphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 74730974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).