7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid

C13H21N3O3 — CID 66318771

IUPAC7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid
SMILESCCOc1cc(NCCCCCCC(=O)O)ncn1
InChIInChI=1S/C13H21N3O3/c1-2-19-12-9-11(15-10-16-12)14-8-6-4-3-5-7-13(17)18/h9-10H,2-8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyIFMQNZFHGCEOBO-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.32
Rot. Bonds10

About 7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid

7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid (PubChem CID 66318771) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid
PubChem CID66318771
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid
SMILESCCOc1cc(NCCCCCCC(=O)O)ncn1
InChIInChI=1S/C13H21N3O3/c1-2-19-12-9-11(15-10-16-12)14-8-6-4-3-5-7-13(17)18/h9-10H,2-8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyIFMQNZFHGCEOBO-UHFFFAOYSA-N
XLogP2.32
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(6-propan-2-yloxypyrimidin-4-yl)amino]heptanoic acid
CID 66333424
3-[(6-ethoxypyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
CID 113410765
6-ethoxy-N-(3-phenylpropyl)pyrimidin-4-amine
CID 66328382
6-ethoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
CID 113327797
6-[(4-methyl-2-pyridinyl)amino]hexanoic acid
CID 18518012
6-ethoxy-N-(3-methylbutyl)pyrimidin-4-amine
CID 66325707
6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 19427575
N-(6-ethoxypyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 66327351
N-(6-chlorohexyl)-6-methoxypyrimidin-4-amine
CID 107846090
2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474919
4-N,6-N-dihexylpyrimidine-4,6-diamine
CID 2747970
5-[(6-chloropyrimidin-4-yl)amino]pentanamide
CID 106239916

Frequently Asked Questions

What is the IUPAC name of 7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid?
The IUPAC name of 7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid (CID 66318771) is 7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid is CCOc1cc(NCCCCCCC(=O)O)ncn1.
What is the InChIKey of 7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid?
The InChIKey is IFMQNZFHGCEOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-19-12-9-11(15-10-16-12)14-8-6-4-3-5-7-13(17)18/h9-10H,2-8H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid?
7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid is sourced from PubChem (CID 66318771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).