(3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C17H18FN5O2 — CID 8914461

IUPAC(3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCc1cccc(F)c1
InChIInChI=1S/C17H18FN5O2/c1-10-14(11(2)23-17(20-10)21-16(19)22-23)6-7-15(24)25-9-12-4-3-5-13(18)8-12/h3-5,8H,6-7,9H2,1-2H3,(H2,19,22)
InChIKeyZZBZYBWNLRIPNO-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.14
Rot. Bonds5

About (3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

(3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8914461) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8914461
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name(3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCc1cccc(F)c1
InChIInChI=1S/C17H18FN5O2/c1-10-14(11(2)23-17(20-10)21-16(19)22-23)6-7-15(24)25-9-12-4-3-5-13(18)8-12/h3-5,8H,6-7,9H2,1-2H3,(H2,19,22)
InChIKeyZZBZYBWNLRIPNO-UHFFFAOYSA-N
XLogP2.14
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of (3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8914461) is (3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for (3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for (3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is ZZBZYBWNLRIPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c1-10-14(11(2)23-17(20-10)21-16(19)22-23)6-7-15(24)25-9-12-4-3-5-13(18)8-12/h3-5,8H,6-7,9H2,1-2H3,(H2,19,22).
What are the key properties of (3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
(3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 343.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8914461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).