7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid

C13H21N3O3 — CID 112634346

IUPAC7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid
SMILESCOc1cc(C)nc(NCCCCCCC(=O)O)n1
InChIInChI=1S/C13H21N3O3/c1-10-9-11(19-2)16-13(15-10)14-8-6-4-3-5-7-12(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyZTWGBLOYUOCDJI-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.24
Rot. Bonds9

About 7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid

7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid (PubChem CID 112634346) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid
PubChem CID112634346
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid
SMILESCOc1cc(C)nc(NCCCCCCC(=O)O)n1
InChIInChI=1S/C13H21N3O3/c1-10-9-11(19-2)16-13(15-10)14-8-6-4-3-5-7-12(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyZTWGBLOYUOCDJI-UHFFFAOYSA-N
XLogP2.24
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.24
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

5-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 112634492
4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]butanamide
CID 112636843
6-[(4-methoxy-6-methylpyrimidin-2-yl)amino]hexan-1-ol
CID 113351651
3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]propanamide
CID 112691754
4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid
CID 112634344
6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid
CID 66288196
3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 112691011
4-methoxy-6-methyl-N-(2-methylsulfonylethyl)pyrimidin-2-amine
CID 112691022
N-decyl-4,6-dimethoxypyrimidin-2-amine
CID 115355214
N'-(4,6-dimethoxypyrimidin-2-yl)pentane-1,5-diamine
CID 107323661
N-(4-methoxy-6-methylpyrimidin-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 115626951
4-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]butanamide
CID 112636850

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid?
The IUPAC name of 7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid (CID 112634346) is 7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid is COc1cc(C)nc(NCCCCCCC(=O)O)n1.
What is the InChIKey of 7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid?
The InChIKey is ZTWGBLOYUOCDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10-9-11(19-2)16-13(15-10)14-8-6-4-3-5-7-12(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid?
7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid is sourced from PubChem (CID 112634346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).