methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate

C6H8FN3O2 — CID 123583017

IUPACmethyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate
SMILESCOC(=O)N1C=C(F)C(N)=NC1
InChIInChI=1S/C6H8FN3O2/c1-12-6(11)10-2-4(7)5(8)9-3-10/h2H,3H2,1H3,(H2,8,9)
InChIKeyWYSACPNSTVWJDO-UHFFFAOYSA-N
MW173.15 g/mol
LogP0.19
Rot. Bonds

About methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate

methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate (PubChem CID 123583017) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate
PubChem CID123583017
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Namemethyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate
SMILESCOC(=O)N1C=C(F)C(N)=NC1
InChIInChI=1S/C6H8FN3O2/c1-12-6(11)10-2-4(7)5(8)9-3-10/h2H,3H2,1H3,(H2,8,9)
InChIKeyWYSACPNSTVWJDO-UHFFFAOYSA-N
XLogP0.19
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-fluoro-1-methylpyrimidin-2(1H)-one
CID 255391
Methyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138309
isopropyl 4-amino-5-fluoro-2-oxopyrimidine-1(2H)-carboxylate
CID 58138312
ethyl 4-amino-5-fluoro-2-oxopyrimidine-1(2H)-carboxylate
CID 58138315
2-Methoxyethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138320
Pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138326
4-Amino-5-fluoro-1-(propoxymethyl)pyrimidin-2-one
CID 71215793
4-Amino-5-fluoro-2-oxopyrimidine-1-carboxylic acid
CID 123217178
4-Amino-1-(ethoxymethyl)-5-fluoropyrimidin-2-one
CID 130330204
4-Amino-1-[(dimethylamino)methyl]-5-fluoropyrimidin-2-one
CID 22155148
4-Amino-1-[(dimethylamino)methyl]-5-fluoropyrimidin-2-one;hydrate
CID 22155156
4-Amino-5-fluoro-1-methylpyrimidin-2-one;ethane
CID 141991940

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate?
The IUPAC name of methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate (CID 123583017) is methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate.
What is the SMILES notation for methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate?
The canonical SMILES for methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate is COC(=O)N1C=C(F)C(N)=NC1.
What is the InChIKey of methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate?
The InChIKey is WYSACPNSTVWJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c1-12-6(11)10-2-4(7)5(8)9-3-10/h2H,3H2,1H3,(H2,8,9).
What are the key properties of methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate?
methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate has a molecular weight of 173.15 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-fluoro-2H-pyrimidine-1-carboxylate is sourced from PubChem (CID 123583017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).