N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane

C21H31FN6O3 — CID 145042319

IUPACN'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane
SMILESCC.CC.CN(N)/N=C(\N)c1ccc(-c2ccc(N3CC(CO)OC3=O)cc2F)cn1
InChIInChI=1S/C17H19FN6O3.2C2H6/c1-23(20)22-16(19)15-5-2-10(7-21-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26;2*1-2/h2-7,12,25H,8-9,20H2,1H3,(H2,19,22);2*1-2H3
InChIKeyLQODQJGITQAKJY-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.68
Rot. Bonds5

About N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane

N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane (PubChem CID 145042319) has the molecular formula C21H31FN6O3 and a molecular weight of 434.52 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane.

Molecular Properties

Compound NameN'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane
PubChem CID145042319
Molecular FormulaC21H31FN6O3
Molecular Weight434.52 g/mol
Exact Mass434.24
IUPAC NameN'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane
SMILESCC.CC.CN(N)/N=C(\N)c1ccc(-c2ccc(N3CC(CO)OC3=O)cc2F)cn1
InChIInChI=1S/C17H19FN6O3.2C2H6/c1-23(20)22-16(19)15-5-2-10(7-21-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26;2*1-2/h2-7,12,25H,8-9,20H2,1H3,(H2,19,22);2*1-2H3
InChIKeyLQODQJGITQAKJY-UHFFFAOYSA-N
XLogP2.68
TPSA130.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide
CID 145042320
[3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate
CID 145042305
N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane
CID 168962508
[5-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidoyl]iminoazanium
CID 145385856
(5R)-3-[3-fluoro-4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 11440117
3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 72791370
3-[3-fluoro-4-[6-[(1-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 78105087
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-1,3-oxazolidin-2-one
CID 129071122
5-(aminomethyl)-3-[3-fluoro-4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-1,3-oxazolidin-2-one
CID 129071143
3-[3-fluoro-4-[6-(triazol-1-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 72752230
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzamide
CID 158273364
(5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid
CID 175794028

Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane?
The IUPAC name of N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane (CID 145042319) is N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane.
What is the SMILES notation for N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane?
The canonical SMILES for N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane is CC.CC.CN(N)/N=C(\N)c1ccc(-c2ccc(N3CC(CO)OC3=O)cc2F)cn1.
What is the InChIKey of N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane?
The InChIKey is LQODQJGITQAKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O3.2C2H6/c1-23(20)22-16(19)15-5-2-10(7-21-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26;2*1-2/h2-7,12,25H,8-9,20H2,1H3,(H2,19,22);2*1-2H3.
What are the key properties of N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane?
N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane has a molecular weight of 434.52 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane is sourced from PubChem (CID 145042319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).