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

C14H23N3O4 — CID 136958993

IUPAC4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1nc[nH]c(=O)c1OC)CCC(=O)O
InChIInChI=1S/C14H23N3O4/c1-3-4-10(5-6-11(18)19)7-8-15-13-12(21-2)14(20)17-9-16-13/h9-10H,3-8H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyHDSUKQCTRXCQBJ-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.86
Rot. Bonds10

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

4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid (PubChem CID 136958993) has the molecular formula C14H23N3O4 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid
PubChem CID136958993
Molecular FormulaC14H23N3O4
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1nc[nH]c(=O)c1OC)CCC(=O)O
InChIInChI=1S/C14H23N3O4/c1-3-4-10(5-6-11(18)19)7-8-15-13-12(21-2)14(20)17-9-16-13/h9-10H,3-8H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyHDSUKQCTRXCQBJ-UHFFFAOYSA-N
XLogP1.86
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.86
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]heptanoic acid?
The IUPAC name of 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid (CID 136958993) is 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid?
The canonical SMILES for 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid is CCCC(CCNc1nc[nH]c(=O)c1OC)CCC(=O)O.
What is the InChIKey of 4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid?
The InChIKey is HDSUKQCTRXCQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-3-4-10(5-6-11(18)19)7-8-15-13-12(21-2)14(20)17-9-16-13/h9-10H,3-8H2,1-2H3,(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]heptanoic acid?
4-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid has a molecular weight of 297.35 g/mol, XLogP of 1.86, 10 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]heptanoic acid is sourced from PubChem (CID 136958993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).