6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one

C16H19N5O3 — CID 163344791

IUPAC6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one
SMILESCOc1ccc(CCNc2ncnc3c2[nH]c(=O)n3C)cc1OC
InChIInChI=1S/C16H19N5O3/c1-21-15-13(20-16(21)22)14(18-9-19-15)17-7-6-10-4-5-11(23-2)12(8-10)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,20,22)(H,17,18,19)
InChIKeyLSUVXOJESDWQEW-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.33
Rot. Bonds6

About 6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one

6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one (PubChem CID 163344791) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one.

Molecular Properties

Compound Name6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one
PubChem CID163344791
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one
SMILESCOc1ccc(CCNc2ncnc3c2[nH]c(=O)n3C)cc1OC
InChIInChI=1S/C16H19N5O3/c1-21-15-13(20-16(21)22)14(18-9-19-15)17-7-6-10-4-5-11(23-2)12(8-10)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,20,22)(H,17,18,19)
InChIKeyLSUVXOJESDWQEW-UHFFFAOYSA-N
XLogP1.33
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one
CID 163348654
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
CID 2009604
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 1315366
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrazole-3,4-diamine
CID 103077847
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylquinazolin-4-amine
CID 21002609
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 118302959
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541698
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541759

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one?
The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one (CID 163344791) is 6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one.
What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one?
The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one is COc1ccc(CCNc2ncnc3c2[nH]c(=O)n3C)cc1OC.
What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one?
The InChIKey is LSUVXOJESDWQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-21-15-13(20-16(21)22)14(18-9-19-15)17-7-6-10-4-5-11(23-2)12(8-10)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,20,22)(H,17,18,19).
What are the key properties of 6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one?
6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one has a molecular weight of 329.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one is sourced from PubChem (CID 163344791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).