2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid

C24H22ClN3O6 — CID 54578909

IUPAC2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid
SMILESCOc1cccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c43)cc2)c1O
InChIInChI=1S/C24H22ClN3O6/c1-12(2)19(23(31)32)28-22(30)20-16(26-24(28)33)11-18(25)27(20)14-9-7-13(8-10-14)15-5-4-6-17(34-3)21(15)29/h4-12,19,29H,1-3H3,(H,26,33)(H,31,32)
InChIKeyNIMFRDMRLXFMMH-UHFFFAOYSA-N
MW483.91 g/mol
LogP3.80
Rot. Bonds6

About 2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid

2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid (PubChem CID 54578909) has the molecular formula C24H22ClN3O6 and a molecular weight of 483.91 g/mol. Its IUPAC name is 2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid
PubChem CID54578909
Molecular FormulaC24H22ClN3O6
Molecular Weight483.91 g/mol
Exact Mass483.12
IUPAC Name2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid
SMILESCOc1cccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c43)cc2)c1O
InChIInChI=1S/C24H22ClN3O6/c1-12(2)19(23(31)32)28-22(30)20-16(26-24(28)33)11-18(25)27(20)14-9-7-13(8-10-14)15-5-4-6-17(34-3)21(15)29/h4-12,19,29H,1-3H3,(H,26,33)(H,31,32)
InChIKeyNIMFRDMRLXFMMH-UHFFFAOYSA-N
XLogP3.80
TPSA126.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid (CID 54578909) is 2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid is COc1cccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c43)cc2)c1O.
What is the InChIKey of 2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid?
The InChIKey is NIMFRDMRLXFMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O6/c1-12(2)19(23(31)32)28-22(30)20-16(26-24(28)33)11-18(25)27(20)14-9-7-13(8-10-14)15-5-4-6-17(34-3)21(15)29/h4-12,19,29H,1-3H3,(H,26,33)(H,31,32).
What are the key properties of 2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid?
2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid has a molecular weight of 483.91 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 54578909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).