N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C17H22FN5 — CID 112888098

IUPACN-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCN1CCN(c2nccc(NCCc3ccccc3F)n2)CC1
InChIInChI=1S/C17H22FN5/c1-22-10-12-23(13-11-22)17-20-9-7-16(21-17)19-8-6-14-4-2-3-5-15(14)18/h2-5,7,9H,6,8,10-13H2,1H3,(H,19,20,21)
InChIKeyFCCXDOQZOAYMCO-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.02
Rot. Bonds5

About N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 112888098) has the molecular formula C17H22FN5 and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID112888098
Molecular FormulaC17H22FN5
Molecular Weight315.40 g/mol
Exact Mass315.19
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCN1CCN(c2nccc(NCCc3ccccc3F)n2)CC1
InChIInChI=1S/C17H22FN5/c1-22-10-12-23(13-11-22)17-20-9-7-16(21-17)19-8-6-14-4-2-3-5-15(14)18/h2-5,7,9H,6,8,10-13H2,1H3,(H,19,20,21)
InChIKeyFCCXDOQZOAYMCO-UHFFFAOYSA-N
XLogP2.02
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

SB-220025
CID 5164
Msx-122
CID 11687907
WZ 811
CID 11565518
VK-19911
CID 9797240
SB-242235
CID 9863367
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
1-(2-Phenethyl)-4-(2-pyridyl)piperazine
CID 11000026
N-benzylpyrimidin-5-amine
CID 819920
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 112888098) is N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is CN1CCN(c2nccc(NCCc3ccccc3F)n2)CC1.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is FCCXDOQZOAYMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5/c1-22-10-12-23(13-11-22)17-20-9-7-16(21-17)19-8-6-14-4-2-3-5-15(14)18/h2-5,7,9H,6,8,10-13H2,1H3,(H,19,20,21).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 315.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 112888098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).