3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide

C17H20FN5O5 — CID 10271879

IUPAC3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide
SMILESO=C(CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)N[C@@H]1COC(=O)C1
InChIInChI=1S/C17H20FN5O5/c18-10-5-20-17(21-6-10)23-11-1-9(2-13(24)3-11)16(27)19-7-14(25)22-12-4-15(26)28-8-12/h1-3,10,12,24H,4-8H2,(H,19,27)(H,22,25)(H2,20,21,23)/t12-/m0/s1
InChIKeyOMFQDRJLOYXRBT-LBPRGKRZSA-N
MW393.38 g/mol
LogP-0.74
Rot. Bonds5

About 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide

3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide (PubChem CID 10271879) has the molecular formula C17H20FN5O5 and a molecular weight of 393.38 g/mol. Its IUPAC name is 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide
PubChem CID10271879
Molecular FormulaC17H20FN5O5
Molecular Weight393.38 g/mol
Exact Mass393.14
IUPAC Name3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide
SMILESO=C(CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)N[C@@H]1COC(=O)C1
InChIInChI=1S/C17H20FN5O5/c18-10-5-20-17(21-6-10)23-11-1-9(2-13(24)3-11)16(27)19-7-14(25)22-12-4-15(26)28-8-12/h1-3,10,12,24H,4-8H2,(H,19,27)(H,22,25)(H2,20,21,23)/t12-/m0/s1
InChIKeyOMFQDRJLOYXRBT-LBPRGKRZSA-N
XLogP-0.74
TPSA141.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide?
The IUPAC name of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide (CID 10271879) is 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide.
What is the SMILES notation for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide?
The canonical SMILES for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide is O=C(CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)N[C@@H]1COC(=O)C1.
What is the InChIKey of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide?
The InChIKey is OMFQDRJLOYXRBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20FN5O5/c18-10-5-20-17(21-6-10)23-11-1-9(2-13(24)3-11)16(27)19-7-14(25)22-12-4-15(26)28-8-12/h1-3,10,12,24H,4-8H2,(H,19,27)(H,22,25)(H2,20,21,23)/t12-/m0/s1.
What are the key properties of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide?
3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide has a molecular weight of 393.38 g/mol, XLogP of -0.74, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide is sourced from PubChem (CID 10271879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).