[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

C19H23FN4O — CID 56871424

IUPAC[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCCC(CCc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C19H23FN4O/c1-21-19-22-11-16(12-23-19)18(25)24-10-2-3-15(13-24)5-4-14-6-8-17(20)9-7-14/h6-9,11-12,15H,2-5,10,13H2,1H3,(H,21,22,23)
InChIKeyYTBBAUPDNKKLNT-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.14
Rot. Bonds5

About [3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (PubChem CID 56871424) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is [3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
PubChem CID56871424
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCCC(CCc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C19H23FN4O/c1-21-19-22-11-16(12-23-19)18(25)24-10-2-3-15(13-24)5-4-14-6-8-17(20)9-7-14/h6-9,11-12,15H,2-5,10,13H2,1H3,(H,21,22,23)
InChIKeyYTBBAUPDNKKLNT-UHFFFAOYSA-N
XLogP3.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108893
2-cyano-4-(cyclohexylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
4-[4-Amino-5-(2-fluorobenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic acid ethyl ester
CID 10249602
PF-4840154
CID 53380803
(7s)-7-Amino-N-[(4-Fluorophenyl)methyl]-8-Oxo-2,9,16,18,21-Pentaazabicyclo[15.3.1]henicosa-1(21),17,19-Triene-20-Carboxamide
CID 74538669
2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide
CID 91844718
N-Decyl-4-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-butyramide
CID 18470395
4-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-octyl-butyramide
CID 18470590
2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 155908704
2-fluoro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 2431976
(E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 2707498
(4-Fluorophenyl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2812700

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (CID 56871424) is [3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is CNc1ncc(C(=O)N2CCCC(CCc3ccc(F)cc3)C2)cn1.
What is the InChIKey of [3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The InChIKey is YTBBAUPDNKKLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-21-19-22-11-16(12-23-19)18(25)24-10-2-3-15(13-24)5-4-14-6-8-17(20)9-7-14/h6-9,11-12,15H,2-5,10,13H2,1H3,(H,21,22,23).
What are the key properties of [3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone has a molecular weight of 342.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 56871424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).