6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one

C18H24N6O3 — CID 43936006

IUPAC6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCCN(CC)CCn1cnc2c(nnn2-c2ccc(OC)c(OC)c2)c1=O
InChIInChI=1S/C18H24N6O3/c1-5-22(6-2)9-10-23-12-19-17-16(18(23)25)20-21-24(17)13-7-8-14(26-3)15(11-13)27-4/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyZXTDTTBFHVNZCE-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.34
Rot. Bonds8

About 6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one

6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 43936006) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID43936006
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCCN(CC)CCn1cnc2c(nnn2-c2ccc(OC)c(OC)c2)c1=O
InChIInChI=1S/C18H24N6O3/c1-5-22(6-2)9-10-23-12-19-17-16(18(23)25)20-21-24(17)13-7-8-14(26-3)15(11-13)27-4/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyZXTDTTBFHVNZCE-UHFFFAOYSA-N
XLogP1.34
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
CID 7200078
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476651
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865388
ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476641
3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 18561952
3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 27603981
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide
CID 16801306
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 40865088
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 40865276
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476445
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-propylacetamide
CID 7476354
ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935916

Frequently Asked Questions

What is the IUPAC name of 6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one (CID 43936006) is 6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one is CCN(CC)CCn1cnc2c(nnn2-c2ccc(OC)c(OC)c2)c1=O.
What is the InChIKey of 6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZXTDTTBFHVNZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-5-22(6-2)9-10-23-12-19-17-16(18(23)25)20-21-24(17)13-7-8-14(26-3)15(11-13)27-4/h7-8,11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 372.43 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 43936006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).