(3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine

C18H23FN4O — CID 124888646

IUPAC(3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
SMILESCCOc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1F
InChIInChI=1S/C18H23FN4O/c1-2-24-17-7-6-14(11-16(17)19)12-22-15-5-3-10-23(13-15)18-20-8-4-9-21-18/h4,6-9,11,15,22H,2-3,5,10,12-13H2,1H3/t15-/m0/s1
InChIKeyOAHYVPQPFBBVSG-HNNXBMFYSA-N
MW330.41 g/mol
LogP2.77
Rot. Bonds6

About (3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine

(3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine (PubChem CID 124888646) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is (3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
PubChem CID124888646
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
SMILESCCOc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1F
InChIInChI=1S/C18H23FN4O/c1-2-24-17-7-6-14(11-16(17)19)12-22-15-5-3-10-23(13-15)18-20-8-4-9-21-18/h4,6-9,11,15,22H,2-3,5,10,12-13H2,1H3/t15-/m0/s1
InChIKeyOAHYVPQPFBBVSG-HNNXBMFYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine with MolForge

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Related Compounds

[2-propan-2-yloxy-5-[[(1-pyrimidin-2-ylpiperidin-3-yl)amino]methyl]phenyl]methanol
CID 45224889
[2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol
CID 25460889
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 136525855
1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-amine
CID 61169019
N-[(2,5-dimethoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 47045757
N-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine
CID 115118835
(3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 42381958
N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 56822888
(3R)-1-(cyclohexylmethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-amine
CID 51635194
1-pyrimidin-2-yl-N-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
CID 55249277
N-[(2,3-dimethoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 47045756
N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine
CID 18914019

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
The IUPAC name of (3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine (CID 124888646) is (3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine.
What is the SMILES notation for (3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
The canonical SMILES for (3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine is CCOc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1F.
What is the InChIKey of (3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
The InChIKey is OAHYVPQPFBBVSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-2-24-17-7-6-14(11-16(17)19)12-22-15-5-3-10-23(13-15)18-20-8-4-9-21-18/h4,6-9,11,15,22H,2-3,5,10,12-13H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
(3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine has a molecular weight of 330.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine is sourced from PubChem (CID 124888646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).