[3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine

C18H20N4 — CID 174553057

IUPAC[3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine
SMILESNCc1cccc(C#CC2CCCN(c3ncccn3)C2)c1
InChIInChI=1S/C18H20N4/c19-13-17-5-1-4-15(12-17)7-8-16-6-2-11-22(14-16)18-20-9-3-10-21-18/h1,3-5,9-10,12,16H,2,6,11,13-14,19H2
InChIKeyPQPOFVPDRHJFDV-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.20
Rot. Bonds2

About [3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine

[3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine (PubChem CID 174553057) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is [3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine
PubChem CID174553057
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name[3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine
SMILESNCc1cccc(C#CC2CCCN(c3ncccn3)C2)c1
InChIInChI=1S/C18H20N4/c19-13-17-5-1-4-15(12-17)7-8-16-6-2-11-22(14-16)18-20-9-3-10-21-18/h1,3-5,9-10,12,16H,2,6,11,13-14,19H2
InChIKeyPQPOFVPDRHJFDV-UHFFFAOYSA-N
XLogP2.20
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(2-cyclopropylethynyl)phenyl]methanamine
CID 122242647
[3-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 82514499
[3-(3-fluoropiperidin-1-yl)phenyl]methanamine
CID 115025964
2-(3-chlorophenyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 42592251
(3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 42381958
(3R)-1-pyrimidin-2-ylpyrrolidin-3-amine
CID 71643779
[3-(4-propan-2-ylazepan-1-yl)phenyl]methanamine
CID 102814059
1-pyrimidin-2-ylpyrrolidin-3-amine;hydrochloride
CID 71644293
2-[3-(2-aminoethoxy)phenyl]-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide
CID 118795123
[3-(4-tert-butylazepan-1-yl)phenyl]methanamine
CID 102814062
2-[3-(2-bromoethyl)piperidin-1-yl]pyrimidine
CID 80679402
[3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine
CID 10759007

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine?
The IUPAC name of [3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine (CID 174553057) is [3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine.
What is the SMILES notation for [3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine?
The canonical SMILES for [3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine is NCc1cccc(C#CC2CCCN(c3ncccn3)C2)c1.
What is the InChIKey of [3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine?
The InChIKey is PQPOFVPDRHJFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4/c19-13-17-5-1-4-15(12-17)7-8-16-6-2-11-22(14-16)18-20-9-3-10-21-18/h1,3-5,9-10,12,16H,2,6,11,13-14,19H2.
What are the key properties of [3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine?
[3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine has a molecular weight of 292.39 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethynyl]phenyl]methanamine is sourced from PubChem (CID 174553057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).