methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate

C12H14F2N4O3 — CID 162376575

IUPACmethyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
SMILESCOC(=O)C1(F)CCN(c2ncc(F)c(C(N)=O)n2)CC1
InChIInChI=1S/C12H14F2N4O3/c1-21-10(20)12(14)2-4-18(5-3-12)11-16-6-7(13)8(17-11)9(15)19/h6H,2-5H2,1H3,(H2,15,19)
InChIKeyQDSGDRXMFPGCIG-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.20
Rot. Bonds3

About methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate

methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate (PubChem CID 162376575) has the molecular formula C12H14F2N4O3 and a molecular weight of 300.26 g/mol. Its IUPAC name is methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
PubChem CID162376575
Molecular FormulaC12H14F2N4O3
Molecular Weight300.26 g/mol
Exact Mass300.10
IUPAC Namemethyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
SMILESCOC(=O)C1(F)CCN(c2ncc(F)c(C(N)=O)n2)CC1
InChIInChI=1S/C12H14F2N4O3/c1-21-10(20)12(14)2-4-18(5-3-12)11-16-6-7(13)8(17-11)9(15)19/h6H,2-5H2,1H3,(H2,15,19)
InChIKeyQDSGDRXMFPGCIG-UHFFFAOYSA-N
XLogP0.20
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 135382866
2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxamide
CID 162376527
2-[4-[(3S)-3-(2-cyano-1,3-thiazol-4-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxamide
CID 162376466
(3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97132058
methyl 4-amino-2-piperidin-1-ylpyrimidine-5-carboxylate;hydrochloride
CID 3078702
3-fluoro-1-(5-fluoropyrimidin-2-yl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 126856917
methyl (3S)-1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
CID 97321251
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
5-fluoro-2-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]pyrimidin-4-amine
CID 164694367
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 155974138
6-(4,4-difluoropiperidin-1-yl)-5-fluoropyridine-3-carbohydrazide
CID 162444317

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate (CID 162376575) is methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate is COC(=O)C1(F)CCN(c2ncc(F)c(C(N)=O)n2)CC1.
What is the InChIKey of methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate?
The InChIKey is QDSGDRXMFPGCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O3/c1-21-10(20)12(14)2-4-18(5-3-12)11-16-6-7(13)8(17-11)9(15)19/h6H,2-5H2,1H3,(H2,15,19).
What are the key properties of methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate?
methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate has a molecular weight of 300.26 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 162376575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).