4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione

C14H15N5O2 — CID 101404940

IUPAC4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione
SMILESCn1c(=O)c2nnn(CCc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C14H15N5O2/c1-17-12-11(13(20)18(2)14(17)21)15-16-19(12)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyFJAHMEWELCKKMB-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.07
Rot. Bonds3

About 4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione

4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 101404940) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID101404940
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione
SMILESCn1c(=O)c2nnn(CCc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C14H15N5O2/c1-17-12-11(13(20)18(2)14(17)21)15-16-19(12)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyFJAHMEWELCKKMB-UHFFFAOYSA-N
XLogP0.07
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 50841567
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide
CID 50841542
1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2047685
4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one
CID 10039470
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 50841566
5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide
CID 122226583
3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione
CID 14022275
1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione
CID 60529422
8-hydrazinyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 53275855
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione (CID 101404940) is 4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione is Cn1c(=O)c2nnn(CCc3ccccc3)c2n(C)c1=O.
What is the InChIKey of 4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is FJAHMEWELCKKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-17-12-11(13(20)18(2)14(17)21)15-16-19(12)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione?
4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 285.31 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 101404940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).