methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate

C9H10FN3O3 — CID 91247077

IUPACmethyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(C(=O)N(C)C)c1F
InChIInChI=1S/C9H10FN3O3/c1-13(2)8(14)6-5(10)7(9(15)16-3)12-4-11-6/h4H,1-3H3
InChIKeySGUIEGFVGPAYLA-UHFFFAOYSA-N
MW227.19 g/mol
LogP0.10
Rot. Bonds2

About methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate

methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate (PubChem CID 91247077) has the molecular formula C9H10FN3O3 and a molecular weight of 227.19 g/mol. Its IUPAC name is methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate
PubChem CID91247077
Molecular FormulaC9H10FN3O3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Namemethyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(C(=O)N(C)C)c1F
InChIInChI=1S/C9H10FN3O3/c1-13(2)8(14)6-5(10)7(9(15)16-3)12-4-11-6/h4H,1-3H3
InChIKeySGUIEGFVGPAYLA-UHFFFAOYSA-N
XLogP0.10
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Fluoro-6-(methoxycarbonyl)pyrimidine-4-carboxylic acid
CID 59461131
Methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate
CID 59802527
Methyl 5-fluoro-6-methylpyrimidine-4-carboxylate
CID 59802530
Methyl 5-fluoro-6-formylpyrimidine-4-carboxylate
CID 130026282
Ethyl 5-fluoro-6-methylpyrimidine-4-carboxylate
CID 145293421
5-Fluoro-6-methoxycarbonyl-pyrimidine-4-carboxylate
CID 156631345
Methyl 6-ethyl-5-fluoropyrimidine-4-carboxylate
CID 168016903
Methyl 5-fluoro-6-propylpyrimidine-4-carboxylate
CID 168016913
6-(Ethoxymethyl)-5-fluoropyrimidine-4-carboxylic acid
CID 168017367
Methyl 6-(ethoxymethyl)-5-fluoropyrimidine-4-carboxylate
CID 168017368
Methyl 5-fluoro-6-(methoxymethyl)pyrimidine-4-carboxylate
CID 168017455
Methyl 6-(difluoromethyl)-5-fluoropyrimidine-4-carboxylate
CID 168017607

Frequently Asked Questions

What is the IUPAC name of methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate?
The IUPAC name of methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate (CID 91247077) is methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate is COC(=O)c1ncnc(C(=O)N(C)C)c1F.
What is the InChIKey of methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate?
The InChIKey is SGUIEGFVGPAYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O3/c1-13(2)8(14)6-5(10)7(9(15)16-3)12-4-11-6/h4H,1-3H3.
What are the key properties of methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate?
methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate has a molecular weight of 227.19 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate is sourced from PubChem (CID 91247077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).