methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate

C13H17N5O3 — CID 170581495

IUPACmethyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)n1cc(-c2cnc(OC)nc2)nn1
InChIInChI=1S/C13H17N5O3/c1-8(2)11(12(19)20-3)18-7-10(16-17-18)9-5-14-13(21-4)15-6-9/h5-8,11H,1-4H3/t11-/m0/s1
InChIKeyIQRWLHFVLAVOII-NSHDSACASA-N
MW291.31 g/mol
LogP1.11
Rot. Bonds5

About methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate

methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate (PubChem CID 170581495) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate
PubChem CID170581495
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Namemethyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)n1cc(-c2cnc(OC)nc2)nn1
InChIInChI=1S/C13H17N5O3/c1-8(2)11(12(19)20-3)18-7-10(16-17-18)9-5-14-13(21-4)15-6-9/h5-8,11H,1-4H3/t11-/m0/s1
InChIKeyIQRWLHFVLAVOII-NSHDSACASA-N
XLogP1.11
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate (CID 170581495) is methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)n1cc(-c2cnc(OC)nc2)nn1.
What is the InChIKey of methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate?
The InChIKey is IQRWLHFVLAVOII-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N5O3/c1-8(2)11(12(19)20-3)18-7-10(16-17-18)9-5-14-13(21-4)15-6-9/h5-8,11H,1-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate?
methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate has a molecular weight of 291.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate is sourced from PubChem (CID 170581495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).