3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one

C21H27ClN4O2 — CID 10111759

IUPAC3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one
SMILESCCc1nc2c(n1C(CC)C1CC1)C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIInChI=1S/C21H27ClN4O2/c1-5-16(13-7-8-13)26-18(6-2)23-20-19(26)21(27)24(3)12-25(20)17-10-9-14(28-4)11-15(17)22/h9-11,13,16H,5-8,12H2,1-4H3
InChIKeyKIWPVSULSDESLB-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.65
Rot. Bonds6

About 3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one

3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one (PubChem CID 10111759) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one
PubChem CID10111759
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one
SMILESCCc1nc2c(n1C(CC)C1CC1)C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIInChI=1S/C21H27ClN4O2/c1-5-16(13-7-8-13)26-18(6-2)23-20-19(26)21(27)24(3)12-25(20)17-10-9-14(28-4)11-15(17)22/h9-11,13,16H,5-8,12H2,1-4H3
InChIKeyKIWPVSULSDESLB-UHFFFAOYSA-N
XLogP4.65
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 1091990
8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1267855
8-[[4-(4-Methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3164093
3-(2-Chloro-4-methoxy-phenyl)-8-ethyl-1-methyl-7-(1-propyl-butyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10136833
3-(2-Chloro-4-methoxy-phenyl)-8-ethyl-1-methyl-7-(2-methyl-benzyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10159424
3-(2,4-Dichloro-phenyl)-8-ethyl-7-(4-methoxy-benzyl)-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10182058
8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-1,3-dimethyl-7-(3-oxobutan-2-yl)-1H-purine-2,6(3H,7H)-dione
CID 2990290
8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-3-methyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 4912077
9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 664230
8-(4-(4-methoxyphenyl)piperazin-1-yl)-1,3-dimethyl-7-(2-methylallyl)-1H-purine-2,6(3H,7H)-dione
CID 1091989
3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-1,7-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
CID 16016412
8-[[4-(4-Methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione
CID 2990552

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one (CID 10111759) is 3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one is CCc1nc2c(n1C(CC)C1CC1)C(=O)N(C)CN2c1ccc(OC)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one?
The InChIKey is KIWPVSULSDESLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-5-16(13-7-8-13)26-18(6-2)23-20-19(26)21(27)24(3)12-25(20)17-10-9-14(28-4)11-15(17)22/h9-11,13,16H,5-8,12H2,1-4H3.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one?
3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one has a molecular weight of 402.93 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-7-(1-cyclopropylpropyl)-8-ethyl-1-methyl-2H-purin-6-one is sourced from PubChem (CID 10111759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).