3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea

C15H22FN5O4 — CID 70742043

IUPAC3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C15H22FN5O4/c1-18(2)14(24)17-7-10-5-9(16)8-21(10)13(23)11-6-12(22)20(4)15(25)19(11)3/h6,9-10H,5,7-8H2,1-4H3,(H,17,24)/t9-,10-/m0/s1
InChIKeyVEEKSQSSXGMRER-UWVGGRQHSA-N
MW355.37 g/mol
LogP-1.09
Rot. Bonds3

About 3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea

3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 70742043) has the molecular formula C15H22FN5O4 and a molecular weight of 355.37 g/mol. Its IUPAC name is 3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea
PubChem CID70742043
Molecular FormulaC15H22FN5O4
Molecular Weight355.37 g/mol
Exact Mass355.17
IUPAC Name3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C15H22FN5O4/c1-18(2)14(24)17-7-10-5-9(16)8-21(10)13(23)11-6-12(22)20(4)15(25)19(11)3/h6,9-10H,5,7-8H2,1-4H3,(H,17,24)/t9-,10-/m0/s1
InChIKeyVEEKSQSSXGMRER-UWVGGRQHSA-N
XLogP-1.09
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

N-hexyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 21204487
2,4-dioxo-N-pentyl-1H-pyrimidine-6-carboxamide
CID 110698284
1,3-Dimethyl-6-[[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 56796823
1,3-Dimethyl-6-[[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 56821553
N-butyl-2-(4-methyl-2,6-dioxo-3-pentylpyrimidin-1-yl)acetamide
CID 137640869
N-{1-[2-(4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)ethyl]pyrrolidin-3-yl}acetamide
CID 91838023
N-[2-(cyclopentylamino)-2-oxoethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide
CID 129083038
N-(5-diethylaminopentan-2-yl)-2,6-dioxo-3H-pyrimidine-4-carboxamide
CID 301456
2-Cyclohexylimidazo[1,5-c]pyrimidine-1,3,5,7-tetrone
CID 70521630
3,6-Dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione
CID 4126683
6-Amino-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrimidine-2,4-dione
CID 4908671
N-Cyclohexyl-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-4-pyrimidinecarboxamide
CID 17381709

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea (CID 70742043) is 3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of 3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is VEEKSQSSXGMRER-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H22FN5O4/c1-18(2)14(24)17-7-10-5-9(16)8-21(10)13(23)11-6-12(22)20(4)15(25)19(11)3/h6,9-10H,5,7-8H2,1-4H3,(H,17,24)/t9-,10-/m0/s1.
What are the key properties of 3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea?
3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 355.37 g/mol, XLogP of -1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 70742043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).