2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile

C23H20ClN5O4 — CID 90402935

IUPAC2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccccc1C#N)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN5O4/c1-27-20-19(21(31)28(23(27)32)11-4-12-30)29(14-15-7-9-17(24)10-8-15)22(26-20)33-18-6-3-2-5-16(18)13-25/h2-3,5-10,30H,4,11-12,14H2,1H3
InChIKeyJCIRHJJZNUMGQN-UHFFFAOYSA-N
MW465.90 g/mol
LogP2.64
Rot. Bonds7

About 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile

2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile (PubChem CID 90402935) has the molecular formula C23H20ClN5O4 and a molecular weight of 465.90 g/mol. Its IUPAC name is 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile
PubChem CID90402935
Molecular FormulaC23H20ClN5O4
Molecular Weight465.90 g/mol
Exact Mass465.12
IUPAC Name2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccccc1C#N)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN5O4/c1-27-20-19(21(31)28(23(27)32)11-4-12-30)29(14-15-7-9-17(24)10-8-15)22(26-20)33-18-6-3-2-5-16(18)13-25/h2-3,5-10,30H,4,11-12,14H2,1H3
InChIKeyJCIRHJJZNUMGQN-UHFFFAOYSA-N
XLogP2.64
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-(2-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 129113073
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402795
7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90403205
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione
CID 130445547
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile?
The IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile (CID 90402935) is 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile.
What is the SMILES notation for 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile?
The canonical SMILES for 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccccc1C#N)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile?
The InChIKey is JCIRHJJZNUMGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O4/c1-27-20-19(21(31)28(23(27)32)11-4-12-30)29(14-15-7-9-17(24)10-8-15)22(26-20)33-18-6-3-2-5-16(18)13-25/h2-3,5-10,30H,4,11-12,14H2,1H3.
What are the key properties of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile?
2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile has a molecular weight of 465.90 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile is sourced from PubChem (CID 90402935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).