2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid

C12H17N3O3 — CID 79263368

IUPAC2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)c1cc(OC(C)C)ncn1
InChIInChI=1S/C12H17N3O3/c1-4-5-15(7-12(16)17)10-6-11(14-8-13-10)18-9(2)3/h4,6,8-9H,1,5,7H2,2-3H3,(H,16,17)
InChIKeySCNILCLNRHRCDG-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.34
Rot. Bonds7

About 2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid

2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid (PubChem CID 79263368) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid
PubChem CID79263368
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)c1cc(OC(C)C)ncn1
InChIInChI=1S/C12H17N3O3/c1-4-5-15(7-12(16)17)10-6-11(14-8-13-10)18-9(2)3/h4,6,8-9H,1,5,7H2,2-3H3,(H,16,17)
InChIKeySCNILCLNRHRCDG-UHFFFAOYSA-N
XLogP1.34
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[butan-2-yl-(6-propan-2-yloxypyrimidin-4-yl)amino]acetic acid
CID 66331801
2-(6-propan-2-yloxypyrimidin-4-yl)acetic acid
CID 83879728
2-[methyl-(6-propan-2-yloxypyrimidin-4-yl)amino]butanoic acid
CID 66333429
2-[ethyl-(6-propoxypyrimidin-4-yl)amino]acetic acid
CID 66332576
2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid
CID 80743177
2-[(4-methoxy-6-methylpyrimidin-2-yl)-prop-2-enylamino]acetic acid
CID 112634556
2-[(6-propan-2-yloxypyrimidin-4-yl)amino]acetic acid
CID 66334030
N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine
CID 66331834
2-[cyclopropylmethyl-(6-propoxypyrimidin-4-yl)amino]acetic acid
CID 66331762
2-(6-propan-2-yloxypyrimidin-4-yl)butanoic acid
CID 104572083
N-ethyl-6-propan-2-yloxy-N-(pyrrolidin-2-ylmethyl)pyrimidin-4-amine
CID 106619278
2-[1-aminoethyl(prop-2-enyl)amino]acetic acid
CID 87192330

Frequently Asked Questions

What is the IUPAC name of 2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid (CID 79263368) is 2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)c1cc(OC(C)C)ncn1.
What is the InChIKey of 2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid?
The InChIKey is SCNILCLNRHRCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-5-15(7-12(16)17)10-6-11(14-8-13-10)18-9(2)3/h4,6,8-9H,1,5,7H2,2-3H3,(H,16,17).
What are the key properties of 2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid?
2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid has a molecular weight of 251.29 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).