5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine

C21H21FN4O — CID 90314038

IUPAC5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3O[C@H]3CCCNC3)cc2F)cn1
InChIInChI=1S/C21H21FN4O/c22-19-10-14(7-8-17(19)15-11-25-21(23)26-12-15)18-5-1-2-6-20(18)27-16-4-3-9-24-13-16/h1-2,5-8,10-12,16,24H,3-4,9,13H2,(H2,23,25,26)/t16-/m0/s1
InChIKeyGBRWMWNBKQMHLY-INIZCTEOSA-N
MW364.42 g/mol
LogP3.66
Rot. Bonds4

About 5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine

5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine (PubChem CID 90314038) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine
PubChem CID90314038
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3O[C@H]3CCCNC3)cc2F)cn1
InChIInChI=1S/C21H21FN4O/c22-19-10-14(7-8-17(19)15-11-25-21(23)26-12-15)18-5-1-2-6-20(18)27-16-4-3-9-24-13-16/h1-2,5-8,10-12,16,24H,3-4,9,13H2,(H2,23,25,26)/t16-/m0/s1
InChIKeyGBRWMWNBKQMHLY-INIZCTEOSA-N
XLogP3.66
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Sarizotan
CID 6918388
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
(2S,3S)-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10643148
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 44393169
5-[(4-Benzyloxy)benzyl]-2,4-diaminopyrimidine
CID 463128
N*2*-(2-Phenoxy-ethyl)-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393161
N4-[2-(4-Fluorophenoxy)ethyl]-N6-[(1S)-(1-phenylethyl)]pyrimidine-4,6-diamine
CID 44393171
RS-1748
CID 46220480
5-(4-(Pentyloxy)phenyl)-2-(4-pentylphenyl)pyrimidine
CID 36985
Sarizotan Hydrochloride
CID 6918387
5-[[4-(3-Phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 463131
5-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 3232890

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine (CID 90314038) is 5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3ccccc3O[C@H]3CCCNC3)cc2F)cn1.
What is the InChIKey of 5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine?
The InChIKey is GBRWMWNBKQMHLY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21FN4O/c22-19-10-14(7-8-17(19)15-11-25-21(23)26-12-15)18-5-1-2-6-20(18)27-16-4-3-9-24-13-16/h1-2,5-8,10-12,16,24H,3-4,9,13H2,(H2,23,25,26)/t16-/m0/s1.
What are the key properties of 5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine has a molecular weight of 364.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-[(3S)-piperidin-3-yl]oxyphenyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90314038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).