7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid

C12H19N3O3 — CID 43378929

IUPAC7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid
SMILESCOc1ccnc(NCCCCCCC(=O)O)n1
InChIInChI=1S/C12H19N3O3/c1-18-10-7-9-14-12(15-10)13-8-5-3-2-4-6-11(16)17/h7,9H,2-6,8H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyWNUKYRLAMUMMRP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.93
Rot. Bonds9

About 7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid

7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid (PubChem CID 43378929) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid
PubChem CID43378929
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid
SMILESCOc1ccnc(NCCCCCCC(=O)O)n1
InChIInChI=1S/C12H19N3O3/c1-18-10-7-9-14-12(15-10)13-8-5-3-2-4-6-11(16)17/h7,9H,2-6,8H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyWNUKYRLAMUMMRP-UHFFFAOYSA-N
XLogP1.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrimidin-4-yl octanoate
CID 163377841
Pyrimidin-4-yl hexanoate
CID 163377842
(2S)-2-[(4-methoxypyrimidin-2-yl)amino]-5,5-dimethylhexanoic acid
CID 172210193
5,5-Dimethylhexanoic acid;6-methoxypyrimidin-4-amine
CID 172309226
3-[(4-Methoxypyrimidin-2-YL)amino]propanoic acid
CID 16769473
7-(Pyrimidin-2-ylamino)heptanoic acid
CID 24699836
4-[(4-Methoxypyrimidin-2-yl)amino]butanoic acid
CID 43244045
1-(4-Methoxypyrimidin-2-yl)piperidine-2-carboxylic acid
CID 43378914
6-[(4-Methoxypyrimidin-2-yl)amino]hexanoic acid
CID 43378923
4-[(4-Methoxypyrimidin-2-yl)-methylamino]butanoic acid
CID 43378933
3-[(4-Methoxypyrimidin-2-yl)amino]butanoic acid
CID 43378934
2-[(4-Methoxypyrimidin-2-yl)amino]propanoic acid
CID 43468831

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid?
The IUPAC name of 7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid (CID 43378929) is 7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid is COc1ccnc(NCCCCCCC(=O)O)n1.
What is the InChIKey of 7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid?
The InChIKey is WNUKYRLAMUMMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-18-10-7-9-14-12(15-10)13-8-5-3-2-4-6-11(16)17/h7,9H,2-6,8H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid?
7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxypyrimidin-2-yl)amino]heptanoic acid is sourced from PubChem (CID 43378929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).