methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate

C12H17N5O3 — CID 62012899

IUPACmethyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C12H17N5O3/c1-16(5-3-4-11(19)20-2)7-9-6-10(18)17-12(15-9)13-8-14-17/h6,8H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyDDRPUOHUSWWXTL-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.20
Rot. Bonds6

About methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate

methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate (PubChem CID 62012899) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate
PubChem CID62012899
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Namemethyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C12H17N5O3/c1-16(5-3-4-11(19)20-2)7-9-6-10(18)17-12(15-9)13-8-14-17/h6,8H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyDDRPUOHUSWWXTL-UHFFFAOYSA-N
XLogP-0.20
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate (CID 62012899) is methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate is COC(=O)CCCN(C)Cc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate?
The InChIKey is DDRPUOHUSWWXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-16(5-3-4-11(19)20-2)7-9-6-10(18)17-12(15-9)13-8-14-17/h6,8H,3-5,7H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate?
methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate has a molecular weight of 279.30 g/mol, XLogP of -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]butanoate is sourced from PubChem (CID 62012899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).