(7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C25H25Cl2N5O2 — CID 40964890

IUPAC(7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)c1
InChIInChI=1S/C25H25Cl2N5O2/c1-14-7-15(2)9-19(8-14)30-11-16(3)12-31-21-22(28-24(30)31)29(4)25(34)32(23(21)33)13-17-5-6-18(26)10-20(17)27/h5-10,16H,11-13H2,1-4H3/t16-/m1/s1
InChIKeyBUPUOXLPOUOEDT-MRXNPFEDSA-N
MW498.41 g/mol
LogP4.66
Rot. Bonds3

About (7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40964890) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is (7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID40964890
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Name(7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)c1
InChIInChI=1S/C25H25Cl2N5O2/c1-14-7-15(2)9-19(8-14)30-11-16(3)12-31-21-22(28-24(30)31)29(4)25(34)32(23(21)33)13-17-5-6-18(26)10-20(17)27/h5-10,16H,11-13H2,1-4H3/t16-/m1/s1
InChIKeyBUPUOXLPOUOEDT-MRXNPFEDSA-N
XLogP4.66
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

(7S)-3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929066
3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5150474
3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3881464
9-(3,5-dimethylphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4039971
(7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40955403
(7S)-9-(4-chlorophenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464556
(7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 25417049
9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162480
2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
CID 3164131
9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3680888
3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626394
3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 166893635

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40964890) is (7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)c1.
What is the InChIKey of (7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is BUPUOXLPOUOEDT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c1-14-7-15(2)9-19(8-14)30-11-16(3)12-31-21-22(28-24(30)31)29(4)25(34)32(23(21)33)13-17-5-6-18(26)10-20(17)27/h5-10,16H,11-13H2,1-4H3/t16-/m1/s1.
What are the key properties of (7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 498.41 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40964890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).