2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid

C12H16FN3O2 — CID 114045489

IUPAC2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid
SMILESCCc1ncnc(N(CC(=O)O)CC2CC2)c1F
InChIInChI=1S/C12H16FN3O2/c1-2-9-11(13)12(15-7-14-9)16(6-10(17)18)5-8-3-4-8/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyGLFQBMBXLQFSKL-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.48
Rot. Bonds6

About 2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid

2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid (PubChem CID 114045489) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid
PubChem CID114045489
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid
SMILESCCc1ncnc(N(CC(=O)O)CC2CC2)c1F
InChIInChI=1S/C12H16FN3O2/c1-2-9-11(13)12(15-7-14-9)16(6-10(17)18)5-8-3-4-8/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyGLFQBMBXLQFSKL-UHFFFAOYSA-N
XLogP1.48
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid (CID 114045489) is 2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid is CCc1ncnc(N(CC(=O)O)CC2CC2)c1F.
What is the InChIKey of 2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid?
The InChIKey is GLFQBMBXLQFSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-2-9-11(13)12(15-7-14-9)16(6-10(17)18)5-8-3-4-8/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid?
2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid has a molecular weight of 253.28 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid is sourced from PubChem (CID 114045489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).