5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid

C22H22N4O5 — CID 154661738

IUPAC5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid
SMILESNc1nc(-c2ccc(-c3ccc(O)c(C(=O)O)c3)cc2OC2CCCC2)[nH]c(=O)c1N
InChIInChI=1S/C22H22N4O5/c23-18-19(24)25-20(26-21(18)28)14-7-5-12(10-17(14)31-13-3-1-2-4-13)11-6-8-16(27)15(9-11)22(29)30/h5-10,13,27H,1-4,23H2,(H,29,30)(H3,24,25,26,28)
InChIKeyKEHCVPGHFXZTBY-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.99
Rot. Bonds5

About 5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid

5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid (PubChem CID 154661738) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid
PubChem CID154661738
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid
SMILESNc1nc(-c2ccc(-c3ccc(O)c(C(=O)O)c3)cc2OC2CCCC2)[nH]c(=O)c1N
InChIInChI=1S/C22H22N4O5/c23-18-19(24)25-20(26-21(18)28)14-7-5-12(10-17(14)31-13-3-1-2-4-13)11-6-8-16(27)15(9-11)22(29)30/h5-10,13,27H,1-4,23H2,(H,29,30)(H3,24,25,26,28)
InChIKeyKEHCVPGHFXZTBY-UHFFFAOYSA-N
XLogP2.99
TPSA164.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid (CID 154661738) is 5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid is Nc1nc(-c2ccc(-c3ccc(O)c(C(=O)O)c3)cc2OC2CCCC2)[nH]c(=O)c1N.
What is the InChIKey of 5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid?
The InChIKey is KEHCVPGHFXZTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c23-18-19(24)25-20(26-21(18)28)14-7-5-12(10-17(14)31-13-3-1-2-4-13)11-6-8-16(27)15(9-11)22(29)30/h5-10,13,27H,1-4,23H2,(H,29,30)(H3,24,25,26,28).
What are the key properties of 5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid?
5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid has a molecular weight of 422.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyclopentyloxy-4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 154661738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).