N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C18H22FN5O2 — CID 83282349

IUPACN-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cc(Oc3cccc(F)c3)ncn2)CC1C
InChIInChI=1S/C18H22FN5O2/c1-3-20-18(25)24-8-7-23(11-13(24)2)16-10-17(22-12-21-16)26-15-6-4-5-14(19)9-15/h4-6,9-10,12-13H,3,7-8,11H2,1-2H3,(H,20,25)
InChIKeyGHKHLVCOTRHRNQ-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.65
Rot. Bonds4

About N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 83282349) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID83282349
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC NameN-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cc(Oc3cccc(F)c3)ncn2)CC1C
InChIInChI=1S/C18H22FN5O2/c1-3-20-18(25)24-8-7-23(11-13(24)2)16-10-17(22-12-21-16)26-15-6-4-5-14(19)9-15/h4-6,9-10,12-13H,3,7-8,11H2,1-2H3,(H,20,25)
InChIKeyGHKHLVCOTRHRNQ-UHFFFAOYSA-N
XLogP2.65
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296671
1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93296494
3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296835
1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296566
N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 91634862
1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 93295764
4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine
CID 93296720
1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 83287924
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296512
cyclopentyl-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287920
1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 83281254
(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93292146

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 83282349) is N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2cc(Oc3cccc(F)c3)ncn2)CC1C.
What is the InChIKey of N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is GHKHLVCOTRHRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-3-20-18(25)24-8-7-23(11-13(24)2)16-10-17(22-12-21-16)26-15-6-4-5-14(19)9-15/h4-6,9-10,12-13H,3,7-8,11H2,1-2H3,(H,20,25).
What are the key properties of N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 83282349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).