[1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate

C17H25N5O6 — CID 169156834

IUPAC[1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate
SMILESCc1nc(N2CCCC2COC(=O)CCCCCO[N+](=O)[O-])ncc1C(N)=O
InChIInChI=1S/C17H25N5O6/c1-12-14(16(18)24)10-19-17(20-12)21-8-5-6-13(21)11-27-15(23)7-3-2-4-9-28-22(25)26/h10,13H,2-9,11H2,1H3,(H2,18,24)
InChIKeyOPFIJBZELUCCKC-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.16
Rot. Bonds11

About [1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate

[1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate (PubChem CID 169156834) has the molecular formula C17H25N5O6 and a molecular weight of 395.42 g/mol. Its IUPAC name is [1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate.

Molecular Properties

Compound Name[1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate
PubChem CID169156834
Molecular FormulaC17H25N5O6
Molecular Weight395.42 g/mol
Exact Mass395.18
IUPAC Name[1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate
SMILESCc1nc(N2CCCC2COC(=O)CCCCCO[N+](=O)[O-])ncc1C(N)=O
InChIInChI=1S/C17H25N5O6/c1-12-14(16(18)24)10-19-17(20-12)21-8-5-6-13(21)11-27-15(23)7-3-2-4-9-28-22(25)26/h10,13H,2-9,11H2,1H3,(H2,18,24)
InChIKeyOPFIJBZELUCCKC-UHFFFAOYSA-N
XLogP1.16
TPSA150.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate
CID 166796530
2-[1-(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]acetic acid
CID 83180688
2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid
CID 104690134
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate
CID 174232493
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 2-(2-nitrooxyethoxy)acetate
CID 174232489
[1-(5-ethyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 103279196
[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate
CID 175105532
[1-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 83184365
[1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
CID 118393174
[1-(5-nitropyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 115313331
[1-(4-methyl-5-pentylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 103279282
2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 95805927

Frequently Asked Questions

What is the IUPAC name of [1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate?
The IUPAC name of [1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate (CID 169156834) is [1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate.
What is the SMILES notation for [1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate?
The canonical SMILES for [1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate is Cc1nc(N2CCCC2COC(=O)CCCCCO[N+](=O)[O-])ncc1C(N)=O.
What is the InChIKey of [1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate?
The InChIKey is OPFIJBZELUCCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O6/c1-12-14(16(18)24)10-19-17(20-12)21-8-5-6-13(21)11-27-15(23)7-3-2-4-9-28-22(25)26/h10,13H,2-9,11H2,1H3,(H2,18,24).
What are the key properties of [1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate?
[1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate has a molecular weight of 395.42 g/mol, XLogP of 1.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-carbamoyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl 6-nitrooxyhexanoate is sourced from PubChem (CID 169156834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).