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

C18H16ClN5O3 — CID 1081556

IUPAC7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2Cc1ccccc1Cl
InChIInChI=1S/C18H16ClN5O3/c1-23-15-14(16(25)22-18(23)26)24(10-11-5-2-3-7-13(11)19)17(21-15)20-9-12-6-4-8-27-12/h2-8H,9-10H2,1H3,(H,20,21)(H,22,25,26)
InChIKeyYGEQRNDWXFPOGJ-UHFFFAOYSA-N
MW385.81 g/mol
LogP2.33
Rot. Bonds5

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

7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione (PubChem CID 1081556) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione
PubChem CID1081556
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2Cc1ccccc1Cl
InChIInChI=1S/C18H16ClN5O3/c1-23-15-14(16(25)22-18(23)26)24(10-11-5-2-3-7-13(11)19)17(21-15)20-9-12-6-4-8-27-12/h2-8H,9-10H2,1H3,(H,20,21)(H,22,25,26)
InChIKeyYGEQRNDWXFPOGJ-UHFFFAOYSA-N
XLogP2.33
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione (CID 1081556) is 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione?
The InChIKey is YGEQRNDWXFPOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-23-15-14(16(25)22-18(23)26)24(10-11-5-2-3-7-13(11)19)17(21-15)20-9-12-6-4-8-27-12/h2-8H,9-10H2,1H3,(H,20,21)(H,22,25,26).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione has a molecular weight of 385.81 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 1081556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).