2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid

C16H26N4O2 — CID 122566238

IUPAC2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCCN(Cc1cnc(N(C)CC(=O)O)nc1)C1CCCCC1
InChIInChI=1S/C16H26N4O2/c1-3-20(14-7-5-4-6-8-14)11-13-9-17-16(18-10-13)19(2)12-15(21)22/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,22)
InChIKeyLEGJTHWSMGDISY-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.15
Rot. Bonds7

About 2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid

2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid (PubChem CID 122566238) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid
PubChem CID122566238
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCCN(Cc1cnc(N(C)CC(=O)O)nc1)C1CCCCC1
InChIInChI=1S/C16H26N4O2/c1-3-20(14-7-5-4-6-8-14)11-13-9-17-16(18-10-13)19(2)12-15(21)22/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,22)
InChIKeyLEGJTHWSMGDISY-UHFFFAOYSA-N
XLogP2.15
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid (CID 122566238) is 2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid is CCN(Cc1cnc(N(C)CC(=O)O)nc1)C1CCCCC1.
What is the InChIKey of 2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The InChIKey is LEGJTHWSMGDISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-3-20(14-7-5-4-6-8-14)11-13-9-17-16(18-10-13)19(2)12-15(21)22/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid has a molecular weight of 306.41 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[cyclohexyl(ethyl)amino]methyl]pyrimidin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 122566238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).