3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid

C12H17N3O3 — CID 122060969

IUPAC3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(NCC(C)(O)C(=O)O)nc(C2CC2)n1
InChIInChI=1S/C12H17N3O3/c1-7-5-9(13-6-12(2,18)11(16)17)15-10(14-7)8-3-4-8/h5,8,18H,3-4,6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyKVIPCFLUAUNAJF-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.91
Rot. Bonds5

About 3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid

3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122060969) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122060969
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(NCC(C)(O)C(=O)O)nc(C2CC2)n1
InChIInChI=1S/C12H17N3O3/c1-7-5-9(13-6-12(2,18)11(16)17)15-10(14-7)8-3-4-8/h5,8,18H,3-4,6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyKVIPCFLUAUNAJF-UHFFFAOYSA-N
XLogP0.91
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid (CID 122060969) is 3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid is Cc1cc(NCC(C)(O)C(=O)O)nc(C2CC2)n1.
What is the InChIKey of 3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is KVIPCFLUAUNAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-5-9(13-6-12(2,18)11(16)17)15-10(14-7)8-3-4-8/h5,8,18H,3-4,6H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-6-methylpyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122060969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).