methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate

C13H16N6O2 — CID 102808565

IUPACmethyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(NC2CCC2)nn(-c2ncccn2)c1N
InChIInChI=1S/C13H16N6O2/c1-21-12(20)9-10(14)19(13-15-6-3-7-16-13)18-11(9)17-8-4-2-5-8/h3,6-8H,2,4-5,14H2,1H3,(H,17,18)
InChIKeyXJTKFGMZCKQLGE-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.00
Rot. Bonds4

About methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate

methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate (PubChem CID 102808565) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate
PubChem CID102808565
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Namemethyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(NC2CCC2)nn(-c2ncccn2)c1N
InChIInChI=1S/C13H16N6O2/c1-21-12(20)9-10(14)19(13-15-6-3-7-16-13)18-11(9)17-8-4-2-5-8/h3,6-8H,2,4-5,14H2,1H3,(H,17,18)
InChIKeyXJTKFGMZCKQLGE-UHFFFAOYSA-N
XLogP1.00
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-amino-3-(cyclopropylamino)-1-(2-methylphenyl)pyrazole-4-carboxylate
CID 102808304
methyl 5-amino-3-(cyclopropylamino)-1-(2-hydroxycyclopentyl)pyrazole-4-carboxylate
CID 102808998
methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate
CID 102808403
methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate
CID 102809208
methyl 5-amino-3-(cyclopropylamino)-1-(2-hydroxycyclohexyl)pyrazole-4-carboxylate
CID 102809010
methyl 5-amino-3-(cyclobutylamino)-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
CID 102808982
methyl 5-amino-3-(diethylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate
CID 102808571
methyl 5-amino-3-(cyclobutylamino)-1H-pyrazole-4-carboxylate
CID 102808359
methyl 5-amino-3-(cyclopropylamino)-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
CID 102808980
methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate
CID 102808675
methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate
CID 102809181
methyl 2-(cyclopropylamino)pyridine-3-carboxylate
CID 60722666

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate (CID 102808565) is methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate is COC(=O)c1c(NC2CCC2)nn(-c2ncccn2)c1N.
What is the InChIKey of methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The InChIKey is XJTKFGMZCKQLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-21-12(20)9-10(14)19(13-15-6-3-7-16-13)18-11(9)17-8-4-2-5-8/h3,6-8H,2,4-5,14H2,1H3,(H,17,18).
What are the key properties of methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 102808565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).