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

C12H18N4O3 — CID 23439287

IUPAC2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid
SMILESNc1ccn(C2CCC(CC(=O)O)CC2N)c(=O)n1
InChIInChI=1S/C12H18N4O3/c13-8-5-7(6-11(17)18)1-2-9(8)16-4-3-10(14)15-12(16)19/h3-4,7-9H,1-2,5-6,13H2,(H,17,18)(H2,14,15,19)
InChIKeyZMSBYFYDGBCCSF-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.03
Rot. Bonds3

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

2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid (PubChem CID 23439287) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid
PubChem CID23439287
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid
SMILESNc1ccn(C2CCC(CC(=O)O)CC2N)c(=O)n1
InChIInChI=1S/C12H18N4O3/c13-8-5-7(6-11(17)18)1-2-9(8)16-4-3-10(14)15-12(16)19/h3-4,7-9H,1-2,5-6,13H2,(H,17,18)(H2,14,15,19)
InChIKeyZMSBYFYDGBCCSF-UHFFFAOYSA-N
XLogP-0.03
TPSA124.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid (CID 23439287) is 2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid is Nc1ccn(C2CCC(CC(=O)O)CC2N)c(=O)n1.
What is the InChIKey of 2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid?
The InChIKey is ZMSBYFYDGBCCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c13-8-5-7(6-11(17)18)1-2-9(8)16-4-3-10(14)15-12(16)19/h3-4,7-9H,1-2,5-6,13H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid?
2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid has a molecular weight of 266.30 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-(4-amino-2-oxopyrimidin-1-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 23439287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).