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

C24H28ClN5O2 — CID 73284207

IUPAC9-(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
SMILESCc1ccc(Cl)cc1N1CCCN2C3C(=O)N(CCc4ccccc4)C(=O)N(C)C3NC12
InChIInChI=1S/C24H28ClN5O2/c1-16-9-10-18(25)15-19(16)28-12-6-13-29-20-21(26-23(28)29)27(2)24(32)30(22(20)31)14-11-17-7-4-3-5-8-17/h3-5,7-10,15,20-21,23,26H,6,11-14H2,1-2H3
InChIKeyIHFVGZHPLKVLAT-UHFFFAOYSA-N
MW453.97 g/mol
LogP2.88
Rot. Bonds4

About 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

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 (PubChem CID 73284207) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID73284207
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name9-(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
SMILESCc1ccc(Cl)cc1N1CCCN2C3C(=O)N(CCc4ccccc4)C(=O)N(C)C3NC12
InChIInChI=1S/C24H28ClN5O2/c1-16-9-10-18(25)15-19(16)28-12-6-13-29-20-21(26-23(28)29)27(2)24(32)30(22(20)31)14-11-17-7-4-3-5-8-17/h3-5,7-10,15,20-21,23,26H,6,11-14H2,1-2H3
InChIKeyIHFVGZHPLKVLAT-UHFFFAOYSA-N
XLogP2.88
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78203108
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
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
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-(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
1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 156593073
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-(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
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
1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78211401
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cl)cc1N1CCCN2C3C(=O)N(CCc4ccccc4)C(=O)N(C)C3NC12.
What is the InChIKey of 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?
The InChIKey is IHFVGZHPLKVLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-16-9-10-18(25)15-19(16)28-12-6-13-29-20-21(26-23(28)29)27(2)24(32)30(22(20)31)14-11-17-7-4-3-5-8-17/h3-5,7-10,15,20-21,23,26H,6,11-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 453.97 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73284207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).