3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid

C21H18N4O4 — CID 155560218

IUPAC3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIInChI=1S/C21H18N4O4/c1-29-16-8-13(7-14(9-16)20(27)28)12-4-2-11(3-5-12)6-15-10-23-18-17(15)19(26)25-21(22)24-18/h2-5,7-10H,6H2,1H3,(H,27,28)(H4,22,23,24,25,26)
InChIKeyCPEVDWTZEMTIHE-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.80
Rot. Bonds5

About 3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid

3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid (PubChem CID 155560218) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid
PubChem CID155560218
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIInChI=1S/C21H18N4O4/c1-29-16-8-13(7-14(9-16)20(27)28)12-4-2-11(3-5-12)6-15-10-23-18-17(15)19(26)25-21(22)24-18/h2-5,7-10H,6H2,1H3,(H,27,28)(H4,22,23,24,25,26)
InChIKeyCPEVDWTZEMTIHE-UHFFFAOYSA-N
XLogP2.80
TPSA134.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid (CID 155560218) is 3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(-c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1.
What is the InChIKey of 3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid?
The InChIKey is CPEVDWTZEMTIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-29-16-8-13(7-14(9-16)20(27)28)12-4-2-11(3-5-12)6-15-10-23-18-17(15)19(26)25-21(22)24-18/h2-5,7-10H,6H2,1H3,(H,27,28)(H4,22,23,24,25,26).
What are the key properties of 3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid?
3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid has a molecular weight of 390.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 155560218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).