methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C9H13N3O4 — CID 135961621

IUPACmethyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(C)(C)N)[nH]c(=O)c1O
InChIInChI=1S/C9H13N3O4/c1-9(2,10)8-11-4(7(15)16-3)5(13)6(14)12-8/h13H,10H2,1-3H3,(H,11,12,14)
InChIKeyCLMWYSJIFLYALX-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.54
Rot. Bonds2

About methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135961621) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135961621
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Namemethyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(C)(C)N)[nH]c(=O)c1O
InChIInChI=1S/C9H13N3O4/c1-9(2,10)8-11-4(7(15)16-3)5(13)6(14)12-8/h13H,10H2,1-3H3,(H,11,12,14)
InChIKeyCLMWYSJIFLYALX-UHFFFAOYSA-N
XLogP-0.54
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 135961621) is methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(C(C)(C)N)[nH]c(=O)c1O.
What is the InChIKey of methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is CLMWYSJIFLYALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-9(2,10)8-11-4(7(15)16-3)5(13)6(14)12-8/h13H,10H2,1-3H3,(H,11,12,14).
What are the key properties of methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 227.22 g/mol, XLogP of -0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminopropan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135961621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).