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

C25H30ClN5O2 — CID 73284452

IUPAC9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccccc1CN1C(=O)C2C(NC3N(c4cccc(Cl)c4C)CC(C)CN23)N(C)C1=O
InChIInChI=1S/C25H30ClN5O2/c1-15-12-29(20-11-7-10-19(26)17(20)3)24-27-22-21(30(24)13-15)23(32)31(25(33)28(22)4)14-18-9-6-5-8-16(18)2/h5-11,15,21-22,24,27H,12-14H2,1-4H3
InChIKeyAAEFVVPECVIPOM-UHFFFAOYSA-N
MW468.00 g/mol
LogP3.39
Rot. Bonds3

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

9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 73284452) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID73284452
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Name9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccccc1CN1C(=O)C2C(NC3N(c4cccc(Cl)c4C)CC(C)CN23)N(C)C1=O
InChIInChI=1S/C25H30ClN5O2/c1-15-12-29(20-11-7-10-19(26)17(20)3)24-27-22-21(30(24)13-15)23(32)31(25(33)28(22)4)14-18-9-6-5-8-16(18)2/h5-11,15,21-22,24,27H,12-14H2,1-4H3
InChIKeyAAEFVVPECVIPOM-UHFFFAOYSA-N
XLogP3.39
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)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

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
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
3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74733533
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
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
9-(4-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 156590224
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
3,9-dibenzyl-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283950
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-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 75653533
3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74747218
3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74717096

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 73284452) is 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccccc1CN1C(=O)C2C(NC3N(c4cccc(Cl)c4C)CC(C)CN23)N(C)C1=O.
What is the InChIKey of 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is AAEFVVPECVIPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-15-12-29(20-11-7-10-19(26)17(20)3)24-27-22-21(30(24)13-15)23(32)31(25(33)28(22)4)14-18-9-6-5-8-16(18)2/h5-11,15,21-22,24,27H,12-14H2,1-4H3.
What are the key properties of 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 468.00 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 73284452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).