N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C20H24FN3O5 — CID 58062017

IUPACN-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILES[2H]C[C@H]1OC[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@H](OCCF)[C@@H]1O
InChIInChI=1S/C20H24FN3O5/c1-12-10-24(15-11-29-13(2)16(25)17(15)28-9-8-21)20(27)23-18(12)22-19(26)14-6-4-3-5-7-14/h3-7,10,13,15-17,25H,8-9,11H2,1-2H3,(H,22,23,26,27)/t13-,15-,16-,17+/m1/s1/i2D
InChIKeyYKOGLEIVHWWIBB-ZNJFSLDMSA-N
MW406.43 g/mol
LogP1.48
Rot. Bonds7

About N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 58062017) has the molecular formula C20H24FN3O5 and a molecular weight of 406.43 g/mol. Its IUPAC name is N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
PubChem CID58062017
Molecular FormulaC20H24FN3O5
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC NameN-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILES[2H]C[C@H]1OC[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@H](OCCF)[C@@H]1O
InChIInChI=1S/C20H24FN3O5/c1-12-10-24(15-11-29-13(2)16(25)17(15)28-9-8-21)20(27)23-18(12)22-19(26)14-6-4-3-5-7-14/h3-7,10,13,15-17,25H,8-9,11H2,1-2H3,(H,22,23,26,27)/t13-,15-,16-,17+/m1/s1/i2D
InChIKeyYKOGLEIVHWWIBB-ZNJFSLDMSA-N
XLogP1.48
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 58062017) is N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is [2H]C[C@H]1OC[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@H](OCCF)[C@@H]1O.
What is the InChIKey of N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is YKOGLEIVHWWIBB-ZNJFSLDMSA-N. The full InChI is InChI=1S/C20H24FN3O5/c1-12-10-24(15-11-29-13(2)16(25)17(15)28-9-8-21)20(27)23-18(12)22-19(26)14-6-4-3-5-7-14/h3-7,10,13,15-17,25H,8-9,11H2,1-2H3,(H,22,23,26,27)/t13-,15-,16-,17+/m1/s1/i2D.
What are the key properties of N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 406.43 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R,4S,5R,6R)-6-(deuteriomethyl)-4-(2-fluoroethoxy)-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 58062017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).