1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one

C23H39ClN4O — CID 166318919

IUPAC1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one
SMILESCCc1c(Cl)ncnc1N(C)C[C@@H]1CCCCN1C(=O)C(CC(C)C)CC(C)C
InChIInChI=1S/C23H39ClN4O/c1-7-20-21(24)25-15-26-22(20)27(6)14-19-10-8-9-11-28(19)23(29)18(12-16(2)3)13-17(4)5/h15-19H,7-14H2,1-6H3/t19-/m0/s1
InChIKeyPHWOYFOLYBOZMB-IBGZPJMESA-N
MW423.05 g/mol
LogP5.22
Rot. Bonds9

About 1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one

1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one (PubChem CID 166318919) has the molecular formula C23H39ClN4O and a molecular weight of 423.05 g/mol. Its IUPAC name is 1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one
PubChem CID166318919
Molecular FormulaC23H39ClN4O
Molecular Weight423.05 g/mol
Exact Mass422.28
IUPAC Name1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one
SMILESCCc1c(Cl)ncnc1N(C)C[C@@H]1CCCCN1C(=O)C(CC(C)C)CC(C)C
InChIInChI=1S/C23H39ClN4O/c1-7-20-21(24)25-15-26-22(20)27(6)14-19-10-8-9-11-28(19)23(29)18(12-16(2)3)13-17(4)5/h15-19H,7-14H2,1-6H3/t19-/m0/s1
InChIKeyPHWOYFOLYBOZMB-IBGZPJMESA-N
XLogP5.22
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.05
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-5-ethyl-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-amine
CID 63729717
(2S)-2-amino-1-(2-ethylazepan-1-yl)-4-methylpentan-1-one
CID 103832803
6-chloro-N,5-diethyl-N-propan-2-ylpyrimidin-4-amine
CID 63728063
1-(6-chloro-5-ethylpyrimidin-4-yl)azepane
CID 63736460
[(2R)-1-[(2R)-2-ethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(5-chloro-2-pyridinyl)-methylamino]acetate
CID 95345321
(2S)-2-amino-1-[2-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61155952
6-chloro-N-cyclohexyl-N-methyl-5-propylpyrimidin-4-amine
CID 63735945
2-[(6-chloro-5-ethylpyrimidin-4-yl)-cyclobutylamino]ethanol
CID 102865911
1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750250
tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167145
2-ethyl-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 43429060
1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one
CID 82988038

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one?
The IUPAC name of 1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one (CID 166318919) is 1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one.
What is the SMILES notation for 1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one?
The canonical SMILES for 1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one is CCc1c(Cl)ncnc1N(C)C[C@@H]1CCCCN1C(=O)C(CC(C)C)CC(C)C.
What is the InChIKey of 1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one?
The InChIKey is PHWOYFOLYBOZMB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H39ClN4O/c1-7-20-21(24)25-15-26-22(20)27(6)14-19-10-8-9-11-28(19)23(29)18(12-16(2)3)13-17(4)5/h15-19H,7-14H2,1-6H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one?
1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one has a molecular weight of 423.05 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(6-chloro-5-ethylpyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-4-methyl-2-(2-methylpropyl)pentan-1-one is sourced from PubChem (CID 166318919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).