(1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine

C18H23FN4O — CID 94193156

IUPAC(1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine
SMILESCOc1ccc([C@@H](C)NCc2cnc(N3CCCC3)nc2)cc1F
InChIInChI=1S/C18H23FN4O/c1-13(15-5-6-17(24-2)16(19)9-15)20-10-14-11-21-18(22-12-14)23-7-3-4-8-23/h5-6,9,11-13,20H,3-4,7-8,10H2,1-2H3/t13-/m1/s1
InChIKeyYQGOKKOXTQSAIF-CYBMUJFWSA-N
MW330.41 g/mol
LogP3.08
Rot. Bonds6

About (1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine

(1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine (PubChem CID 94193156) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is (1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine
PubChem CID94193156
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine
SMILESCOc1ccc([C@@H](C)NCc2cnc(N3CCCC3)nc2)cc1F
InChIInChI=1S/C18H23FN4O/c1-13(15-5-6-17(24-2)16(19)9-15)20-10-14-11-21-18(22-12-14)23-7-3-4-8-23/h5-6,9,11-13,20H,3-4,7-8,10H2,1-2H3/t13-/m1/s1
InChIKeyYQGOKKOXTQSAIF-CYBMUJFWSA-N
XLogP3.08
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine with MolForge

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43225826
1-(3-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]ethanamine
CID 71969184
N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 106936168
1-(3-fluoro-4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60777008
1-(3-fluoro-4-methoxyphenyl)-N-(2-thiomorpholin-4-ylethyl)ethanamine
CID 103783201
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
1-(4-fluoro-3-methoxyphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 82991116
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol
CID 60669278
1-(3-fluoro-4-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 63279811
(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 29038709
1-(3-fluoro-4-methoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 47010201

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine (CID 94193156) is (1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine is COc1ccc([C@@H](C)NCc2cnc(N3CCCC3)nc2)cc1F.
What is the InChIKey of (1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine?
The InChIKey is YQGOKKOXTQSAIF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-13(15-5-6-17(24-2)16(19)9-15)20-10-14-11-21-18(22-12-14)23-7-3-4-8-23/h5-6,9,11-13,20H,3-4,7-8,10H2,1-2H3/t13-/m1/s1.
What are the key properties of (1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine?
(1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine has a molecular weight of 330.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine is sourced from PubChem (CID 94193156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).