1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one

C17H26F3N5O — CID 137381034

IUPAC1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one
SMILESCNC(C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1
InChIInChI=1S/C17H26F3N5O/c1-10-13(14(21)24-16(23-10)17(18,19)20)5-4-12-6-8-25(9-7-12)15(26)11(2)22-3/h11-12,22H,4-9H2,1-3H3,(H2,21,23,24)
InChIKeyMXKULOFTKZZEPV-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.17
Rot. Bonds5

About 1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one

1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one (PubChem CID 137381034) has the molecular formula C17H26F3N5O and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one
PubChem CID137381034
Molecular FormulaC17H26F3N5O
Molecular Weight373.42 g/mol
Exact Mass373.21
IUPAC Name1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one
SMILESCNC(C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1
InChIInChI=1S/C17H26F3N5O/c1-10-13(14(21)24-16(23-10)17(18,19)20)5-4-12-6-8-25(9-7-12)15(26)11(2)22-3/h11-12,22H,4-9H2,1-3H3,(H2,21,23,24)
InChIKeyMXKULOFTKZZEPV-UHFFFAOYSA-N
XLogP2.17
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 122635435
(2S)-2-amino-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 131732849
1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(1-methylpyrrol-2-yl)butane-1,4-dione
CID 149482336
1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione
CID 158047594
2-[1-[2-(methylamino)propanoyl]piperidin-4-yl]acetic acid
CID 79615727
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methylhexane-1,4-dione
CID 158163220
N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
CID 122635445
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione
CID 157405215
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-2-methyl-4-(2-methyl-1,3-oxazol-4-yl)butane-1,4-dione
CID 148833720
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione
CID 160526661
ethyl 4-[2-(methylamino)propanoyl]piperazine-1-carboxylate
CID 60718933
2,3,3-trimethyl-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119543962

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one?
The IUPAC name of 1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one (CID 137381034) is 1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one.
What is the SMILES notation for 1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one?
The canonical SMILES for 1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one is CNC(C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1.
What is the InChIKey of 1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one?
The InChIKey is MXKULOFTKZZEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O/c1-10-13(14(21)24-16(23-10)17(18,19)20)5-4-12-6-8-25(9-7-12)15(26)11(2)22-3/h11-12,22H,4-9H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one?
1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one has a molecular weight of 373.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one is sourced from PubChem (CID 137381034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).