methyl 1-amino-2H-pyrimidine-2-carboxylate

C6H9N3O2 — CID 141332589

IUPACmethyl 1-amino-2H-pyrimidine-2-carboxylate
SMILESCOC(=O)C1N=CC=CN1N
InChIInChI=1S/C6H9N3O2/c1-11-6(10)5-8-3-2-4-9(5)7/h2-5H,7H2,1H3
InChIKeyLWSPCDJJEPUOQZ-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.74
Rot. Bonds1

About methyl 1-amino-2H-pyrimidine-2-carboxylate

methyl 1-amino-2H-pyrimidine-2-carboxylate (PubChem CID 141332589) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is methyl 1-amino-2H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-2H-pyrimidine-2-carboxylate
PubChem CID141332589
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namemethyl 1-amino-2H-pyrimidine-2-carboxylate
SMILESCOC(=O)C1N=CC=CN1N
InChIInChI=1S/C6H9N3O2/c1-11-6(10)5-8-3-2-4-9(5)7/h2-5H,7H2,1H3
InChIKeyLWSPCDJJEPUOQZ-UHFFFAOYSA-N
XLogP-0.74
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

1-amino-2H-pyrimidine-2-carboxylic acid
CID 140163869
propan-2-yl 2-(2H-triazin-1-yl)acetate
CID 140973150
methyl 1-amino-5-bromo-2H-pyrimidine-2-carboxylate
CID 141516014
methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate
CID 151382577
methyl 2-(2H-pyrimidin-1-yl)acetate
CID 151979836
methyl 2-amino-1H-pyrimidine-2-carboxylate
CID 172853441
Methyl 1,2-dihydropyrimidine-2-carboxylate
CID 173468800

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-2H-pyrimidine-2-carboxylate?
The IUPAC name of methyl 1-amino-2H-pyrimidine-2-carboxylate (CID 141332589) is methyl 1-amino-2H-pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 1-amino-2H-pyrimidine-2-carboxylate?
The canonical SMILES for methyl 1-amino-2H-pyrimidine-2-carboxylate is COC(=O)C1N=CC=CN1N.
What is the InChIKey of methyl 1-amino-2H-pyrimidine-2-carboxylate?
The InChIKey is LWSPCDJJEPUOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-11-6(10)5-8-3-2-4-9(5)7/h2-5H,7H2,1H3.
What are the key properties of methyl 1-amino-2H-pyrimidine-2-carboxylate?
methyl 1-amino-2H-pyrimidine-2-carboxylate has a molecular weight of 155.16 g/mol, XLogP of -0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-2H-pyrimidine-2-carboxylate is sourced from PubChem (CID 141332589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).