2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid

C13H18N4O4 — CID 62823744

IUPAC2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)Cn2cccnc2=O)CC1
InChIInChI=1S/C13H18N4O4/c18-11(9-17-5-1-3-14-13(17)21)16-6-2-4-15(7-8-16)10-12(19)20/h1,3,5H,2,4,6-10H2,(H,19,20)
InChIKeyVAKLLEUJTDHQEA-UHFFFAOYSA-N
MW294.31 g/mol
LogP-1.14
Rot. Bonds4

About 2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823744) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62823744
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)Cn2cccnc2=O)CC1
InChIInChI=1S/C13H18N4O4/c18-11(9-17-5-1-3-14-13(17)21)16-6-2-4-15(7-8-16)10-12(19)20/h1,3,5H,2,4,6-10H2,(H,19,20)
InChIKeyVAKLLEUJTDHQEA-UHFFFAOYSA-N
XLogP-1.14
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid (CID 62823744) is 2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)Cn2cccnc2=O)CC1.
What is the InChIKey of 2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is VAKLLEUJTDHQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c18-11(9-17-5-1-3-14-13(17)21)16-6-2-4-15(7-8-16)10-12(19)20/h1,3,5H,2,4,6-10H2,(H,19,20).
What are the key properties of 2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 294.31 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).