3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid

C12H19N3O3 — CID 112635997

IUPAC3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid
SMILESCCOc1ccnc(N(CCC(=O)O)C(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-4-18-10-5-7-13-12(14-10)15(9(2)3)8-6-11(16)17/h5,7,9H,4,6,8H2,1-3H3,(H,16,17)
InChIKeyFCDLBYMLHLSIHD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.56
Rot. Bonds7

About 3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid

3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid (PubChem CID 112635997) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid
PubChem CID112635997
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid
SMILESCCOc1ccnc(N(CCC(=O)O)C(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-4-18-10-5-7-13-12(14-10)15(9(2)3)8-6-11(16)17/h5,7,9H,4,6,8H2,1-3H3,(H,16,17)
InChIKeyFCDLBYMLHLSIHD-UHFFFAOYSA-N
XLogP1.56
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid
CID 64586234
methyl 3-[(4-ethoxypyrimidin-2-yl)-methylamino]propanoate
CID 112638969
2-[(4-ethoxypyrimidin-2-yl)amino]acetic acid
CID 112635975
3-[cyclopropyl-(4-propoxypyrimidin-2-yl)amino]propanoic acid
CID 112635990
2-N-(4-ethoxypyrimidin-2-yl)-2-N-methylpropane-1,2-diamine
CID 104556767
N'-(4-ethoxypyrimidin-2-yl)-N,N'-diethylethane-1,2-diamine
CID 112639133
N'-propan-2-yl-N'-(4-propan-2-yloxypyrimidin-2-yl)propane-1,3-diamine
CID 112636280
4-ethoxy-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyrimidin-2-amine
CID 106643233
4-[(4-methoxypyrimidin-2-yl)-methylamino]butanoic acid
CID 43378933
2-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid
CID 64586044
4-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636105
methyl 3-[methyl-(4-propan-2-yloxypyrimidin-2-yl)amino]propanoate
CID 112638970

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid (CID 112635997) is 3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid is CCOc1ccnc(N(CCC(=O)O)C(C)C)n1.
What is the InChIKey of 3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid?
The InChIKey is FCDLBYMLHLSIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-18-10-5-7-13-12(14-10)15(9(2)3)8-6-11(16)17/h5,7,9H,4,6,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid?
3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxypyrimidin-2-yl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 112635997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).