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

C16H24FN5O2 — CID 129342756

IUPAC1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCO1)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-SOUVJXGZSA-N
MW337.40 g/mol
LogP0.87
Rot. Bonds6

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

1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 129342756) 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-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID129342756
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-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCO1)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-SOUVJXGZSA-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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Related Compounds

1-(Oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 51081506
N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20863907
5-[[ethyl(oxan-4-yl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99949653
(3S)-N-cyclopentyl-3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxamide
CID 129356218
2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide
CID 137477303
(2R,3S)-3-hydroxy-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbaldehyde
CID 140301378
2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride
CID 146218643
(2S,3R)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 146620306
(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 146620308
2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 146620310
3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 167263160
2-[(1R,2R)-2-aminocyclopentyl]oxy-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 172140206

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (CID 129342756) is 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea is O=C(NC[C@H]1CCCO1)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-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is VABJNHSSABFQKI-SOUVJXGZSA-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-[[(2R)-oxolan-2-yl]methyl]urea?
1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]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-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 129342756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).