8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione

C19H13ClN4O3 — CID 67651496

IUPAC8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione
SMILESO=C(c1ccc(Cl)cc1)c1ccc(Cc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)cc1
InChIInChI=1S/C19H13ClN4O3/c20-13-7-5-12(6-8-13)16(25)11-3-1-10(2-4-11)9-14-21-15-17(22-14)23-19(27)24-18(15)26/h1-8H,9H2,(H3,21,22,23,24,26,27)
InChIKeySOWSCLJNSFVXEF-UHFFFAOYSA-N
MW380.79 g/mol
LogP2.41
Rot. Bonds4

About 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione

8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione (PubChem CID 67651496) has the molecular formula C19H13ClN4O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione
PubChem CID67651496
Molecular FormulaC19H13ClN4O3
Molecular Weight380.79 g/mol
Exact Mass380.07
IUPAC Name8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione
SMILESO=C(c1ccc(Cl)cc1)c1ccc(Cc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)cc1
InChIInChI=1S/C19H13ClN4O3/c20-13-7-5-12(6-8-13)16(25)11-3-1-10(2-4-11)9-14-21-15-17(22-14)23-19(27)24-18(15)26/h1-8H,9H2,(H3,21,22,23,24,26,27)
InChIKeySOWSCLJNSFVXEF-UHFFFAOYSA-N
XLogP2.41
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
6-(4-chlorobenzoyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 10542352
2-[2-[(4-chlorophenyl)methyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 53214781
8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 67650216
8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione
CID 114402204
2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid
CID 114401858
8-propyl-3,7-dihydropurine-2,6-dione;hydrochloride
CID 162308882
(4-chlorophenyl)-[4-(sulfanylmethyl)phenyl]methanone
CID 19689380
4-(aminomethyl)-2-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135978286
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
8-(3,5-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 115600453
2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid
CID 114401863

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione (CID 67651496) is 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione is O=C(c1ccc(Cl)cc1)c1ccc(Cc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)cc1.
What is the InChIKey of 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is SOWSCLJNSFVXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3/c20-13-7-5-12(6-8-13)16(25)11-3-1-10(2-4-11)9-14-21-15-17(22-14)23-19(27)24-18(15)26/h1-8H,9H2,(H3,21,22,23,24,26,27).
What are the key properties of 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione?
8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 380.79 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 67651496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).