4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine

C18H21N3 — CID 74242201

IUPAC4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine
SMILESC(=C/c1ccccc1)\CN1CCCC(c2ccncn2)C1
InChIInChI=1S/C18H21N3/c1-2-6-16(7-3-1)8-4-12-21-13-5-9-17(14-21)18-10-11-19-15-20-18/h1-4,6-8,10-11,15,17H,5,9,12-14H2/b8-4+
InChIKeyGQTNZFQKLGKPSA-XBXARRHUSA-N
MW279.39 g/mol
LogP3.37
Rot. Bonds4

About 4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine

4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine (PubChem CID 74242201) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine.

Molecular Properties

Compound Name4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine
PubChem CID74242201
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine
SMILESC(=C/c1ccccc1)\CN1CCCC(c2ccncn2)C1
InChIInChI=1S/C18H21N3/c1-2-6-16(7-3-1)8-4-12-21-13-5-9-17(14-21)18-10-11-19-15-20-18/h1-4,6-8,10-11,15,17H,5,9,12-14H2/b8-4+
InChIKeyGQTNZFQKLGKPSA-XBXARRHUSA-N
XLogP3.37
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one
CID 125018008
4-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidine
CID 110096175
(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-ol
CID 30981598
2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126423577
(3R)-N-phenyl-1-[(E)-3-phenylprop-2-enyl]piperidin-3-amine
CID 42463367
[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]methanol
CID 129367097
4-[(3R)-1-(oxan-4-ylmethyl)piperidin-3-yl]pyrimidine
CID 124946485
4-[(3R)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]pyrimidine
CID 98323673
2-pyridin-2-yl-5-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]pyrimidine
CID 99930503
4-(1-pyridin-2-ylpiperidin-3-yl)pyrimidine
CID 122602482
4-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidine
CID 124961155
4-[1-[3-(2-fluorophenoxy)propyl]piperidin-3-yl]pyrimidine
CID 110114943

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine?
The IUPAC name of 4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine (CID 74242201) is 4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine.
What is the SMILES notation for 4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine?
The canonical SMILES for 4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine is C(=C/c1ccccc1)\CN1CCCC(c2ccncn2)C1.
What is the InChIKey of 4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine?
The InChIKey is GQTNZFQKLGKPSA-XBXARRHUSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-6-16(7-3-1)8-4-12-21-13-5-9-17(14-21)18-10-11-19-15-20-18/h1-4,6-8,10-11,15,17H,5,9,12-14H2/b8-4+.
What are the key properties of 4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine?
4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine has a molecular weight of 279.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine is sourced from PubChem (CID 74242201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).