4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid

C13H21N3O3 — CID 112636043

IUPAC4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
SMILESCCCOc1ccnc(NC(CC(C)C)C(=O)O)n1
InChIInChI=1S/C13H21N3O3/c1-4-7-19-11-5-6-14-13(16-11)15-10(12(17)18)8-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyWYKWNYOXJUFLTL-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.18
Rot. Bonds8

About 4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid

4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid (PubChem CID 112636043) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
PubChem CID112636043
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
SMILESCCCOc1ccnc(NC(CC(C)C)C(=O)O)n1
InChIInChI=1S/C13H21N3O3/c1-4-7-19-11-5-6-14-13(16-11)15-10(12(17)18)8-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyWYKWNYOXJUFLTL-UHFFFAOYSA-N
XLogP2.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-hydroxy-2-[(4-propoxypyrimidin-2-yl)amino]propanoate
CID 112638932
4-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636105
3-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636245
2-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 112635985
2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 104683082
3-[(4-propoxypyrimidin-2-yl)amino]butan-1-ol
CID 112638477
4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 64584680
N-(3-methylpentan-2-yl)-4-propoxypyrimidin-2-amine
CID 112637141
2-[(4-propoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
CID 115974224
3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
CID 112636213
(2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid
CID 122050014
N-(1-phenylpropan-2-yl)-4-propoxypyrimidin-2-amine
CID 115975024

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid (CID 112636043) is 4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid is CCCOc1ccnc(NC(CC(C)C)C(=O)O)n1.
What is the InChIKey of 4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid?
The InChIKey is WYKWNYOXJUFLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-7-19-11-5-6-14-13(16-11)15-10(12(17)18)8-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid?
4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid is sourced from PubChem (CID 112636043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).