9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C18H20ClN5O3 — CID 11003653

IUPAC9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C18H20ClN5O3/c1-21-15-14(16(25)22(2)18(21)26)24-9-3-8-23(17(24)20-15)10-11-27-13-6-4-12(19)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyPFBOTKATPZUABQ-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.38
Rot. Bonds4

About 9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 11003653) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID11003653
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C18H20ClN5O3/c1-21-15-14(16(25)22(2)18(21)26)24-9-3-8-23(17(24)20-15)10-11-27-13-6-4-12(19)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyPFBOTKATPZUABQ-UHFFFAOYSA-N
XLogP1.38
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

1,3-dimethyl-9-[2-[4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 127043661
8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
CID 53375712
10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 110175634
2,4-dimethyl-6-(4-propoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 42108671
1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 110175624
1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride
CID 3071598
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4898875
9-(3,5-dichlorophenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72696144
1,3-dimethyl-9-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155559203
1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 10071897
2,4-dimethyl-6-[4-(2-phenylethoxy)phenyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 82018676

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 11003653) is 9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is PFBOTKATPZUABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-21-15-14(16(25)22(2)18(21)26)24-9-3-8-23(17(24)20-15)10-11-27-13-6-4-12(19)5-7-13/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 389.84 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 11003653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).