[6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone

C12H16F3N5O — CID 67615605

IUPAC[6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone
SMILESCNCc1cc(C(=O)N2CCNCC2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5O/c1-16-7-8-6-9(19-11(18-8)12(13,14)15)10(21)20-4-2-17-3-5-20/h6,16-17H,2-5,7H2,1H3
InChIKeyKALXVQLHWVXROY-UHFFFAOYSA-N
MW303.29 g/mol
LogP0.26
Rot. Bonds3

About [6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone

[6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone (PubChem CID 67615605) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is [6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone
PubChem CID67615605
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name[6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone
SMILESCNCc1cc(C(=O)N2CCNCC2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5O/c1-16-7-8-6-9(19-11(18-8)12(13,14)15)10(21)20-4-2-17-3-5-20/h6,16-17H,2-5,7H2,1H3
InChIKeyKALXVQLHWVXROY-UHFFFAOYSA-N
XLogP0.26
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N,6-dimethylpyrimidine-4-carboxamide
CID 88855458
5-((4,6-Dimethylpyrimidin-2-yl)amino)-1-methylpiperidin-2-one
CID 64668602
N-(3-ethoxypropyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 71688584
N-(3-ethoxypropyl)-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 71688607
2-(2,5-dioxopyrrolidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
CID 71796961
6-propan-2-yl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 71830568
2-piperidin-1-yl-6-propan-2-yl-N-propylpyrimidine-4-carboxamide
CID 71830697
1-methyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-azepanecarboxamide
CID 72853317
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-(1-piperidinyl)butanamide
CID 72873319
3-(1-methyl-3-piperidinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}propanamide
CID 72905948
N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide
CID 72907392
3-(1-methyl-2-piperidinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}propanamide
CID 72936838

Frequently Asked Questions

What is the IUPAC name of [6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone?
The IUPAC name of [6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone (CID 67615605) is [6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone is CNCc1cc(C(=O)N2CCNCC2)nc(C(F)(F)F)n1.
What is the InChIKey of [6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone?
The InChIKey is KALXVQLHWVXROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-16-7-8-6-9(19-11(18-8)12(13,14)15)10(21)20-4-2-17-3-5-20/h6,16-17H,2-5,7H2,1H3.
What are the key properties of [6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone?
[6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone has a molecular weight of 303.29 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(methylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 67615605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).