2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid

C20H25N3O3 — CID 118739891

IUPAC2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid
SMILESCC1(c2ncc(CN(CC(=O)O)Cc3ccccc3)cn2)CCCCO1
InChIInChI=1S/C20H25N3O3/c1-20(9-5-6-10-26-20)19-21-11-17(12-22-19)14-23(15-18(24)25)13-16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,13-15H2,1H3,(H,24,25)
InChIKeyHKFUXQFMSVJDHH-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.98
Rot. Bonds7

About 2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid

2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid (PubChem CID 118739891) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid
PubChem CID118739891
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid
SMILESCC1(c2ncc(CN(CC(=O)O)Cc3ccccc3)cn2)CCCCO1
InChIInChI=1S/C20H25N3O3/c1-20(9-5-6-10-26-20)19-21-11-17(12-22-19)14-23(15-18(24)25)13-16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,13-15H2,1H3,(H,24,25)
InChIKeyHKFUXQFMSVJDHH-UHFFFAOYSA-N
XLogP2.98
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid (CID 118739891) is 2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid is CC1(c2ncc(CN(CC(=O)O)Cc3ccccc3)cn2)CCCCO1.
What is the InChIKey of 2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid?
The InChIKey is HKFUXQFMSVJDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(9-5-6-10-26-20)19-21-11-17(12-22-19)14-23(15-18(24)25)13-16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,13-15H2,1H3,(H,24,25).
What are the key properties of 2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid?
2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid has a molecular weight of 355.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid is sourced from PubChem (CID 118739891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).