tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate

C16H21N5O4 — CID 69083263

IUPACtert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)NC(=O)c1cnc(-n2cccn2)[nH]c1=O
InChIInChI=1S/C16H21N5O4/c1-15(2,3)25-13(24)16(4,5)20-12(23)10-9-17-14(19-11(10)22)21-8-6-7-18-21/h6-9H,1-5H3,(H,20,23)(H,17,19,22)
InChIKeyQAQQQHDARSOHOK-UHFFFAOYSA-N
MW347.38 g/mol
LogP0.81
Rot. Bonds4

About tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate

tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate (PubChem CID 69083263) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate
PubChem CID69083263
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Nametert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)NC(=O)c1cnc(-n2cccn2)[nH]c1=O
InChIInChI=1S/C16H21N5O4/c1-15(2,3)25-13(24)16(4,5)20-12(23)10-9-17-14(19-11(10)22)21-8-6-7-18-21/h6-9H,1-5H3,(H,20,23)(H,17,19,22)
InChIKeyQAQQQHDARSOHOK-UHFFFAOYSA-N
XLogP0.81
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate (CID 69083263) is tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate is CC(C)(C)OC(=O)C(C)(C)NC(=O)c1cnc(-n2cccn2)[nH]c1=O.
What is the InChIKey of tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate?
The InChIKey is QAQQQHDARSOHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-15(2,3)25-13(24)16(4,5)20-12(23)10-9-17-14(19-11(10)22)21-8-6-7-18-21/h6-9H,1-5H3,(H,20,23)(H,17,19,22).
What are the key properties of tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate?
tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate has a molecular weight of 347.38 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]propanoate is sourced from PubChem (CID 69083263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).