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

C13H16N6O2 — CID 102809181

IUPACmethyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(NCC2CC2)nn(-c2ccncn2)c1N
InChIInChI=1S/C13H16N6O2/c1-21-13(20)10-11(14)19(9-4-5-15-7-17-9)18-12(10)16-6-8-2-3-8/h4-5,7-8H,2-3,6,14H2,1H3,(H,16,18)
InChIKeyRKMMAXUSDLMAGH-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.85
Rot. Bonds5

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

methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate (PubChem CID 102809181) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate
PubChem CID102809181
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Namemethyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(NCC2CC2)nn(-c2ccncn2)c1N
InChIInChI=1S/C13H16N6O2/c1-21-13(20)10-11(14)19(9-4-5-15-7-17-9)18-12(10)16-6-8-2-3-8/h4-5,7-8H,2-3,6,14H2,1H3,(H,16,18)
InChIKeyRKMMAXUSDLMAGH-UHFFFAOYSA-N
XLogP0.85
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate (CID 102809181) is methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate is COC(=O)c1c(NCC2CC2)nn(-c2ccncn2)c1N.
What is the InChIKey of methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate?
The InChIKey is RKMMAXUSDLMAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-21-13(20)10-11(14)19(9-4-5-15-7-17-9)18-12(10)16-6-8-2-3-8/h4-5,7-8H,2-3,6,14H2,1H3,(H,16,18).
What are the key properties of methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate?
methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate is sourced from PubChem (CID 102809181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).