2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid

C12H17N3O4 — CID 23439292

IUPAC2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
SMILESNC1CC(CC(=O)O)CCC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O4/c13-8-5-7(6-11(17)18)1-2-9(8)15-4-3-10(16)14-12(15)19/h3-4,7-9H,1-2,5-6,13H2,(H,17,18)(H,14,16,19)
InChIKeyHZKXHKASZBPHBZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.32
Rot. Bonds3

About 2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid

2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid (PubChem CID 23439292) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
PubChem CID23439292
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
SMILESNC1CC(CC(=O)O)CCC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O4/c13-8-5-7(6-11(17)18)1-2-9(8)15-4-3-10(16)14-12(15)19/h3-4,7-9H,1-2,5-6,13H2,(H,17,18)(H,14,16,19)
InChIKeyHZKXHKASZBPHBZ-UHFFFAOYSA-N
XLogP-0.32
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid (CID 23439292) is 2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid is NC1CC(CC(=O)O)CCC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
The InChIKey is HZKXHKASZBPHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c13-8-5-7(6-11(17)18)1-2-9(8)15-4-3-10(16)14-12(15)19/h3-4,7-9H,1-2,5-6,13H2,(H,17,18)(H,14,16,19).
What are the key properties of 2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid has a molecular weight of 267.28 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 23439292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).