1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea

C16H24FN5O2 — CID 128993953

About 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea

1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea (PubChem CID 128993953) has the molecular formula C16H24FN5O2 and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea
• PubChem CID: 128993953
• Molecular Formula: C16H24FN5O2
• Molecular Weight: 337.40 g/mol
• Exact Mass: 337.19
• IUPAC Name: 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea
• SMILES: O=C(NCC1CCOC1)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1
• InChI: InChI=1S/C16H24FN5O2/c17-14-3-15(22(9-14)8-13-4-18-11-19-5-13)7-21-16(23)20-6-12-1-2-24-10-12/h4-5,11-12,14-15H,1-3,6-10H2,(H2,20,21,23)/t12?,14-,15-/m0/s1
• InChIKey: QIKWMORGCOHWNV-ZRNAQANOSA-N
• XLogP: 0.72
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.40
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea?

The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea (CID 128993953) is 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea.

What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea?

The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea is O=C(NCC1CCOC1)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1.

What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea?

The InChIKey is QIKWMORGCOHWNV-ZRNAQANOSA-N. The full InChI is InChI=1S/C16H24FN5O2/c17-14-3-15(22(9-14)8-13-4-18-11-19-5-13)7-21-16(23)20-6-12-1-2-24-10-12/h4-5,11-12,14-15H,1-3,6-10H2,(H2,20,21,23)/t12?,14-,15-/m0/s1.

What are the key properties of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea?

1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea has a molecular weight of 337.40 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea is sourced from PubChem (CID 128993953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).