[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone

C19H22F3N5O2 — CID 122351131

IUPAC[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
SMILESCCNc1nc(C)cc(N2CCN(C(=O)c3cc(F)c(F)c(OC)c3F)CC2)n1
InChIInChI=1S/C19H22F3N5O2/c1-4-23-19-24-11(2)9-14(25-19)26-5-7-27(8-6-26)18(28)12-10-13(20)16(22)17(29-3)15(12)21/h9-10H,4-8H2,1-3H3,(H,23,24,25)
InChIKeyHLBDGCATCREIFT-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.61
Rot. Bonds5

About [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone

[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone (PubChem CID 122351131) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
PubChem CID122351131
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
SMILESCCNc1nc(C)cc(N2CCN(C(=O)c3cc(F)c(F)c(OC)c3F)CC2)n1
InChIInChI=1S/C19H22F3N5O2/c1-4-23-19-24-11(2)9-14(25-19)26-5-7-27(8-6-26)18(28)12-10-13(20)16(22)17(29-3)15(12)21/h9-10H,4-8H2,1-3H3,(H,23,24,25)
InChIKeyHLBDGCATCREIFT-UHFFFAOYSA-N
XLogP2.61
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2,4-difluorophenyl)-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702485
[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 122351151
[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 122340857
[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122351016
[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-phenoxyphenyl)methanone
CID 122351043
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 122351057
[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 122345938
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 122351062
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 56699104
4-[2-(ethylamino)-6-methylpyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 70702726
3-[2-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 122351143
[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 122347436

Frequently Asked Questions

What is the IUPAC name of [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The IUPAC name of [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone (CID 122351131) is [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone is CCNc1nc(C)cc(N2CCN(C(=O)c3cc(F)c(F)c(OC)c3F)CC2)n1.
What is the InChIKey of [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The InChIKey is HLBDGCATCREIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c1-4-23-19-24-11(2)9-14(25-19)26-5-7-27(8-6-26)18(28)12-10-13(20)16(22)17(29-3)15(12)21/h9-10H,4-8H2,1-3H3,(H,23,24,25).
What are the key properties of [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone has a molecular weight of 409.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 122351131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).