methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate

C18H21N5O2 — CID 95975565

IUPACmethyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate
SMILESCOC(=O)[C@H](Nc1cc(-c2ccccc2)nc2ncnn12)C(C)(C)C
InChIInChI=1S/C18H21N5O2/c1-18(2,3)15(16(24)25-4)22-14-10-13(12-8-6-5-7-9-12)21-17-19-11-20-23(14)17/h5-11,15,22H,1-4H3/t15-/m0/s1
InChIKeyVRYIXFLAHVWOBR-HNNXBMFYSA-N
MW339.40 g/mol
LogP2.79
Rot. Bonds4

About methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate

methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate (PubChem CID 95975565) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate
PubChem CID95975565
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Namemethyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate
SMILESCOC(=O)[C@H](Nc1cc(-c2ccccc2)nc2ncnn12)C(C)(C)C
InChIInChI=1S/C18H21N5O2/c1-18(2,3)15(16(24)25-4)22-14-10-13(12-8-6-5-7-9-12)21-17-19-11-20-23(14)17/h5-11,15,22H,1-4H3/t15-/m0/s1
InChIKeyVRYIXFLAHVWOBR-HNNXBMFYSA-N
XLogP2.79
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate with MolForge

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Related Compounds

2,2-dimethyl-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanamide
CID 60507623
(2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol
CID 95900420
(2S)-3-methyl-1-morpholin-4-yl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-one
CID 96542349
N-[(3,5-dimethoxyphenyl)methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46096732
N-(furan-2-ylmethyl)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanamide
CID 133276862
N-(2-methyl-2-methylsulfanylpropyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133327350
3-methoxy-N-[2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide
CID 78845185
methyl 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
CID 133275678
N-cyclopropyl-2-[4-[1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]phenoxy]acetamide
CID 78898532
N-[[3-(difluoromethoxy)phenyl]methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133278063
tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate
CID 133452948
N-[(4-methylsulfanylphenyl)methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133272102

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate?
The IUPAC name of methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate (CID 95975565) is methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate.
What is the SMILES notation for methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate?
The canonical SMILES for methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate is COC(=O)[C@H](Nc1cc(-c2ccccc2)nc2ncnn12)C(C)(C)C.
What is the InChIKey of methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate?
The InChIKey is VRYIXFLAHVWOBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-18(2,3)15(16(24)25-4)22-14-10-13(12-8-6-5-7-9-12)21-17-19-11-20-23(14)17/h5-11,15,22H,1-4H3/t15-/m0/s1.
What are the key properties of methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate?
methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate has a molecular weight of 339.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate is sourced from PubChem (CID 95975565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).