2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid

C12H17N3O5 — CID 136964595

IUPAC2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCOC1(c2nc(N)c(CC(=O)O)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C12H17N3O5/c1-19-12(2-4-20-5-3-12)11-14-9(13)7(6-8(16)17)10(18)15-11/h2-6H2,1H3,(H,16,17)(H3,13,14,15,18)
InChIKeyDTOAEVXROCHCBI-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.37
Rot. Bonds4

About 2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid

2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136964595) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID136964595
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCOC1(c2nc(N)c(CC(=O)O)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C12H17N3O5/c1-19-12(2-4-20-5-3-12)11-14-9(13)7(6-8(16)17)10(18)15-11/h2-6H2,1H3,(H,16,17)(H3,13,14,15,18)
InChIKeyDTOAEVXROCHCBI-UHFFFAOYSA-N
XLogP-0.37
TPSA127.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 136964595) is 2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid is COC1(c2nc(N)c(CC(=O)O)c(=O)[nH]2)CCOCC1.
What is the InChIKey of 2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is DTOAEVXROCHCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-19-12(2-4-20-5-3-12)11-14-9(13)7(6-8(16)17)10(18)15-11/h2-6H2,1H3,(H,16,17)(H3,13,14,15,18).
What are the key properties of 2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 283.28 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136964595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).