1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine

C15H20FN5O — CID 128990917

IUPAC1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CNCc2cncnc2)on1
InChIInChI=1S/C15H20FN5O/c1-11-2-15(22-20-11)9-21-8-13(16)3-14(21)7-17-4-12-5-18-10-19-6-12/h2,5-6,10,13-14,17H,3-4,7-9H2,1H3/t13-,14-/m0/s1
InChIKeyCPUUQMBXFSLMRG-KBPBESRZSA-N
MW305.36 g/mol
LogP1.48
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine

1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine (PubChem CID 128990917) has the molecular formula C15H20FN5O and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine
PubChem CID128990917
Molecular FormulaC15H20FN5O
Molecular Weight305.36 g/mol
Exact Mass305.17
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CNCc2cncnc2)on1
InChIInChI=1S/C15H20FN5O/c1-11-2-15(22-20-11)9-21-8-13(16)3-14(21)7-17-4-12-5-18-10-19-6-12/h2,5-6,10,13-14,17H,3-4,7-9H2,1H3/t13-,14-/m0/s1
InChIKeyCPUUQMBXFSLMRG-KBPBESRZSA-N
XLogP1.48
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine (CID 128990917) is 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine is Cc1cc(CN2C[C@@H](F)C[C@H]2CNCc2cncnc2)on1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine?
The InChIKey is CPUUQMBXFSLMRG-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20FN5O/c1-11-2-15(22-20-11)9-21-8-13(16)3-14(21)7-17-4-12-5-18-10-19-6-12/h2,5-6,10,13-14,17H,3-4,7-9H2,1H3/t13-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine?
1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine has a molecular weight of 305.36 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-(pyrimidin-5-ylmethyl)methanamine is sourced from PubChem (CID 128990917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).