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

C20H17Cl2N5O2 — CID 1401887

IUPAC7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1Cl)n2Cc1ccccc1Cl
InChIInChI=1S/C20H17Cl2N5O2/c1-26-17-16(18(28)25-20(26)29)27(11-13-7-3-5-9-15(13)22)19(24-17)23-10-12-6-2-4-8-14(12)21/h2-9H,10-11H2,1H3,(H,23,24)(H,25,28,29)
InChIKeyNBLRFADVSYXAQE-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.39
Rot. Bonds5

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

7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione (PubChem CID 1401887) has the molecular formula C20H17Cl2N5O2 and a molecular weight of 430.30 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione
PubChem CID1401887
Molecular FormulaC20H17Cl2N5O2
Molecular Weight430.30 g/mol
Exact Mass429.08
IUPAC Name7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1Cl)n2Cc1ccccc1Cl
InChIInChI=1S/C20H17Cl2N5O2/c1-26-17-16(18(28)25-20(26)29)27(11-13-7-3-5-9-15(13)22)19(24-17)23-10-12-6-2-4-8-14(12)21/h2-9H,10-11H2,1H3,(H,23,24)(H,25,28,29)
InChIKeyNBLRFADVSYXAQE-UHFFFAOYSA-N
XLogP3.39
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione (CID 1401887) is 7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1Cl)n2Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione?
The InChIKey is NBLRFADVSYXAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2/c1-26-17-16(18(28)25-20(26)29)27(11-13-7-3-5-9-15(13)22)19(24-17)23-10-12-6-2-4-8-14(12)21/h2-9H,10-11H2,1H3,(H,23,24)(H,25,28,29).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione has a molecular weight of 430.30 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione is sourced from PubChem (CID 1401887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).