6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid

C12H19N3O3 — CID 66318962

IUPAC6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid
SMILESCOc1cc(NCCC(C)CCC(=O)O)ncn1
InChIInChI=1S/C12H19N3O3/c1-9(3-4-12(16)17)5-6-13-10-7-11(18-2)15-8-14-10/h7-9H,3-6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyMWFHRTRYMQDBQD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.79
Rot. Bonds8

About 6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid

6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid (PubChem CID 66318962) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid
PubChem CID66318962
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid
SMILESCOc1cc(NCCC(C)CCC(=O)O)ncn1
InChIInChI=1S/C12H19N3O3/c1-9(3-4-12(16)17)5-6-13-10-7-11(18-2)15-8-14-10/h7-9H,3-6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyMWFHRTRYMQDBQD-UHFFFAOYSA-N
XLogP1.79
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid?
The IUPAC name of 6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid (CID 66318962) is 6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid is COc1cc(NCCC(C)CCC(=O)O)ncn1.
What is the InChIKey of 6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid?
The InChIKey is MWFHRTRYMQDBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9(3-4-12(16)17)5-6-13-10-7-11(18-2)15-8-14-10/h7-9H,3-6H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid?
6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methoxypyrimidin-4-yl)amino]-4-methylhexanoic acid is sourced from PubChem (CID 66318962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).