1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea

C14H17FN6O2 — CID 129007570

IUPAC1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1ncccn1)Nc1ccon1
InChIInChI=1S/C14H17FN6O2/c15-10-6-11(7-18-14(22)19-12-2-5-23-20-12)21(8-10)9-13-16-3-1-4-17-13/h1-5,10-11H,6-9H2,(H2,18,19,20,22)/t10-,11-/m0/s1
InChIKeyDUISCQGZZZPYNM-QWRGUYRKSA-N
MW320.33 g/mol
LogP1.20
Rot. Bonds5

About 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea

1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea (PubChem CID 129007570) has the molecular formula C14H17FN6O2 and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea
PubChem CID129007570
Molecular FormulaC14H17FN6O2
Molecular Weight320.33 g/mol
Exact Mass320.14
IUPAC Name1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1ncccn1)Nc1ccon1
InChIInChI=1S/C14H17FN6O2/c15-10-6-11(7-18-14(22)19-12-2-5-23-20-12)21(8-10)9-13-16-3-1-4-17-13/h1-5,10-11H,6-9H2,(H2,18,19,20,22)/t10-,11-/m0/s1
InChIKeyDUISCQGZZZPYNM-QWRGUYRKSA-N
XLogP1.20
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea (CID 129007570) is 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea is O=C(NC[C@@H]1C[C@H](F)CN1Cc1ncccn1)Nc1ccon1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea?
The InChIKey is DUISCQGZZZPYNM-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17FN6O2/c15-10-6-11(7-18-14(22)19-12-2-5-23-20-12)21(8-10)9-13-16-3-1-4-17-13/h1-5,10-11H,6-9H2,(H2,18,19,20,22)/t10-,11-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea?
1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea has a molecular weight of 320.33 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1,2-oxazol-3-yl)urea is sourced from PubChem (CID 129007570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).