2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid

C17H29N5O2 — CID 122128913

IUPAC2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cnc(N2CCN(C)CC2)nc1)C(=O)O
InChIInChI=1S/C17H29N5O2/c1-4-17(5-2,15(23)24)13-18-10-14-11-19-16(20-12-14)22-8-6-21(3)7-9-22/h11-12,18H,4-10,13H2,1-3H3,(H,23,24)
InChIKeyLTRLRTGNJSJTOL-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.21
Rot. Bonds8

About 2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid

2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid (PubChem CID 122128913) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid
PubChem CID122128913
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cnc(N2CCN(C)CC2)nc1)C(=O)O
InChIInChI=1S/C17H29N5O2/c1-4-17(5-2,15(23)24)13-18-10-14-11-19-16(20-12-14)22-8-6-21(3)7-9-22/h11-12,18H,4-10,13H2,1-3H3,(H,23,24)
InChIKeyLTRLRTGNJSJTOL-UHFFFAOYSA-N
XLogP1.21
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid with MolForge

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Related Compounds

2-ethyl-2-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]butanoic acid
CID 122128887
2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128987
2-(2-chlorophenyl)-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]propan-2-ol
CID 126792974
3-[[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]methyl]pentan-3-ol
CID 110909574
2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
CID 122129184
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
1-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]-2-phenylpropan-2-ol
CID 111334317
1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one
CID 97227250
2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122129227
2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 146223714
N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine
CID 129005007
3,3-dimethyl-4-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butan-1-ol
CID 111470717

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid (CID 122128913) is 2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid is CCC(CC)(CNCc1cnc(N2CCN(C)CC2)nc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid?
The InChIKey is LTRLRTGNJSJTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-4-17(5-2,15(23)24)13-18-10-14-11-19-16(20-12-14)22-8-6-21(3)7-9-22/h11-12,18H,4-10,13H2,1-3H3,(H,23,24).
What are the key properties of 2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid?
2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid has a molecular weight of 335.45 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid is sourced from PubChem (CID 122128913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).