2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid

C12H19N3O3 — CID 112634458

IUPAC2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
SMILESCc1cc(OC(C)C)nc(NCC(C)C(=O)O)n1
InChIInChI=1S/C12H19N3O3/c1-7(2)18-10-5-9(4)14-12(15-10)13-6-8(3)11(16)17/h5,7-8H,6H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyNFIRIWVVEOVBGB-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.70
Rot. Bonds6

About 2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid

2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid (PubChem CID 112634458) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
PubChem CID112634458
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
SMILESCc1cc(OC(C)C)nc(NCC(C)C(=O)O)n1
InChIInChI=1S/C12H19N3O3/c1-7(2)18-10-5-9(4)14-12(15-10)13-6-8(3)11(16)17/h5,7-8H,6H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyNFIRIWVVEOVBGB-UHFFFAOYSA-N
XLogP1.70
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]pentanoic acid
CID 115973104
N-(2-methoxypropyl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 102698965
2-methyl-3-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
CID 112636067
2-[[2-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]acetyl]amino]acetic acid
CID 115972915
5-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 112634492
4-methyl-N-(2-methyl-3-methylsulfanylpropyl)-6-propan-2-yloxypyrimidin-2-amine
CID 112637759
4-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]butanamide
CID 112636850
2-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]ethyl carbamate
CID 112638489
N-ethyl-2-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]acetamide
CID 112636791
4-methyl-1-N-(4-methyl-6-propan-2-yloxypyrimidin-2-yl)pentane-1,2-diamine
CID 107159428
4-methyl-4-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 115973001
4-methyl-N-(2-methylsulfanylethyl)-6-propan-2-yloxypyrimidin-2-amine
CID 112637747

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid (CID 112634458) is 2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid is Cc1cc(OC(C)C)nc(NCC(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid?
The InChIKey is NFIRIWVVEOVBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(2)18-10-5-9(4)14-12(15-10)13-6-8(3)11(16)17/h5,7-8H,6H2,1-4H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid?
2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 112634458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).