4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid

C14H23N3O4 — CID 136958997

IUPAC4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid
SMILESCOc1c(NCCC(CCC(=O)O)C(C)C)nc[nH]c1=O
InChIInChI=1S/C14H23N3O4/c1-9(2)10(4-5-11(18)19)6-7-15-13-12(21-3)14(20)17-8-16-13/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyKETZDJNGHWDUCG-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.72
Rot. Bonds9

About 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid

4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid (PubChem CID 136958997) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid
PubChem CID136958997
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid
SMILESCOc1c(NCCC(CCC(=O)O)C(C)C)nc[nH]c1=O
InChIInChI=1S/C14H23N3O4/c1-9(2)10(4-5-11(18)19)6-7-15-13-12(21-3)14(20)17-8-16-13/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyKETZDJNGHWDUCG-UHFFFAOYSA-N
XLogP1.72
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid?
The IUPAC name of 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid (CID 136958997) is 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid.
What is the SMILES notation for 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid?
The canonical SMILES for 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid is COc1c(NCCC(CCC(=O)O)C(C)C)nc[nH]c1=O.
What is the InChIKey of 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid?
The InChIKey is KETZDJNGHWDUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-9(2)10(4-5-11(18)19)6-7-15-13-12(21-3)14(20)17-8-16-13/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid?
4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid has a molecular weight of 297.36 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid is sourced from PubChem (CID 136958997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).