N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide

C14H19N5O4 — CID 134331113

IUPACN'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide
SMILESC/C(N)=N\CC#Cc1cn(C2CNCC(CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N5O4/c1-9(15)17-4-2-3-10-7-19(14(22)18-13(10)21)12-6-16-5-11(8-20)23-12/h7,11-12,16,20H,4-6,8H2,1H3,(H2,15,17)(H,18,21,22)
InChIKeyMOCWLZMEFRYBIH-UHFFFAOYSA-N
MW321.34 g/mol
LogP-2.26
Rot. Bonds3

About N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide

N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide (PubChem CID 134331113) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide.

Molecular Properties

Compound NameN'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide
PubChem CID134331113
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC NameN'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide
SMILESC/C(N)=N\CC#Cc1cn(C2CNCC(CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N5O4/c1-9(15)17-4-2-3-10-7-19(14(22)18-13(10)21)12-6-16-5-11(8-20)23-12/h7,11-12,16,20H,4-6,8H2,1H3,(H2,15,17)(H,18,21,22)
InChIKeyMOCWLZMEFRYBIH-UHFFFAOYSA-N
XLogP-2.26
TPSA134.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(6S)-6-(hydroxymethyl)morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 167109570
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-sulfanylprop-1-ynyl)pyrimidine-2,4-dione
CID 57258638
5-(6-hydroxyhex-1-ynyl)-1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953350
5-(6-hydroxyhex-1-ynyl)-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953114
5-[3-(dimethylamino)prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102123073
5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 173248118
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 134901966
4-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-4-oxobutanoic acid
CID 175801362
ethane;2-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl thiohypoiodite
CID 144630074
N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide
CID 143047754

Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide?
The IUPAC name of N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide (CID 134331113) is N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide.
What is the SMILES notation for N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide?
The canonical SMILES for N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide is C/C(N)=N\CC#Cc1cn(C2CNCC(CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide?
The InChIKey is MOCWLZMEFRYBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-9(15)17-4-2-3-10-7-19(14(22)18-13(10)21)12-6-16-5-11(8-20)23-12/h7,11-12,16,20H,4-6,8H2,1H3,(H2,15,17)(H,18,21,22).
What are the key properties of N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide?
N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide has a molecular weight of 321.34 g/mol, XLogP of -2.26, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide is sourced from PubChem (CID 134331113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).