8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C21H20ClN5O2 — CID 3856941

IUPAC8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(NCc3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C21H20ClN5O2/c1-13-6-5-7-14(10-13)12-27-17-18(26(2)21(29)25-19(17)28)24-20(27)23-11-15-8-3-4-9-16(15)22/h3-10H,11-12H2,1-2H3,(H,23,24)(H,25,28,29)
InChIKeyLWSQYZSEVFXNFD-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.05
Rot. Bonds5

About 8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 3856941) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID3856941
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(NCc3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C21H20ClN5O2/c1-13-6-5-7-14(10-13)12-27-17-18(26(2)21(29)25-19(17)28)24-20(27)23-11-15-8-3-4-9-16(15)22/h3-10H,11-12H2,1-2H3,(H,23,24)(H,25,28,29)
InChIKeyLWSQYZSEVFXNFD-UHFFFAOYSA-N
XLogP3.05
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 986806
7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810668
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857
3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione
CID 3833228
8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1089301
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 44967615
8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983150
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3153000
8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3588132
7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione
CID 7120075
8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208
8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 3856941) is 8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(NCc3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is LWSQYZSEVFXNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-13-6-5-7-14(10-13)12-27-17-18(26(2)21(29)25-19(17)28)24-20(27)23-11-15-8-3-4-9-16(15)22/h3-10H,11-12H2,1-2H3,(H,23,24)(H,25,28,29).
What are the key properties of 8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 409.88 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 3856941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).