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

C12H18N4O3 — CID 136959050

IUPAC2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid
SMILESNc1c(NC2(CC(=O)O)CCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O3/c13-9-10(14-7-15-11(9)19)16-12(6-8(17)18)4-2-1-3-5-12/h7H,1-6,13H2,(H,17,18)(H2,14,15,16,19)
InChIKeyHXYDGXDKVADKPW-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.94
Rot. Bonds4

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

2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid (PubChem CID 136959050) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid
PubChem CID136959050
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid
SMILESNc1c(NC2(CC(=O)O)CCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O3/c13-9-10(14-7-15-11(9)19)16-12(6-8(17)18)4-2-1-3-5-12/h7H,1-6,13H2,(H,17,18)(H2,14,15,16,19)
InChIKeyHXYDGXDKVADKPW-UHFFFAOYSA-N
XLogP0.94
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid (CID 136959050) is 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid is Nc1c(NC2(CC(=O)O)CCCCC2)nc[nH]c1=O.
What is the InChIKey of 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid?
The InChIKey is HXYDGXDKVADKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c13-9-10(14-7-15-11(9)19)16-12(6-8(17)18)4-2-1-3-5-12/h7H,1-6,13H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid?
2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid has a molecular weight of 266.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexyl]acetic acid is sourced from PubChem (CID 136959050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).