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

C16H24FN5O2 — CID 128973985

IUPAC1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C16H24FN5O2/c17-13-4-14(22(10-13)9-12-5-18-11-19-6-12)7-20-16(23)21-8-15-2-1-3-24-15/h5-6,11,13-15H,1-4,7-10H2,(H2,20,21,23)/t13-,14-,15?/m0/s1
InChIKeyVABJNHSSABFQKI-ZYOSVBKOSA-N
MW337.40 g/mol
LogP0.87
Rot. Bonds6

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

1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 128973985) 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-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea
PubChem CID128973985
Molecular FormulaC16H24FN5O2
Molecular Weight337.40 g/mol
Exact Mass337.19
IUPAC Name1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C16H24FN5O2/c17-13-4-14(22(10-13)9-12-5-18-11-19-6-12)7-20-16(23)21-8-15-2-1-3-24-15/h5-6,11,13-15H,1-4,7-10H2,(H2,20,21,23)/t13-,14-,15?/m0/s1
InChIKeyVABJNHSSABFQKI-ZYOSVBKOSA-N
XLogP0.87
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea (CID 128973985) is 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea is O=C(NCC1CCCO1)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-2-ylmethyl)urea?
The InChIKey is VABJNHSSABFQKI-ZYOSVBKOSA-N. The full InChI is InChI=1S/C16H24FN5O2/c17-13-4-14(22(10-13)9-12-5-18-11-19-6-12)7-20-16(23)21-8-15-2-1-3-24-15/h5-6,11,13-15H,1-4,7-10H2,(H2,20,21,23)/t13-,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-2-ylmethyl)urea?
1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 337.40 g/mol, XLogP of 0.87, 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-2-ylmethyl)urea is sourced from PubChem (CID 128973985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).