methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate

C23H21N3O4 — CID 5297126

IUPACmethyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H21N3O4/c1-14-8-7-9-15(12-14)20-19-18(24(2)23(29)25(3)21(19)27)13-26(20)17-11-6-5-10-16(17)22(28)30-4/h5-13H,1-4H3
InChIKeyMRFDXHZXNHMGQV-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.79
Rot. Bonds3

About methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate

methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate (PubChem CID 5297126) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate
PubChem CID5297126
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H21N3O4/c1-14-8-7-9-15(12-14)20-19-18(24(2)23(29)25(3)21(19)27)13-26(20)17-11-6-5-10-16(17)22(28)30-4/h5-13H,1-4H3
InChIKeyMRFDXHZXNHMGQV-UHFFFAOYSA-N
XLogP2.79
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The IUPAC name of methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate (CID 5297126) is methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate is COC(=O)c1ccccc1-n1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The InChIKey is MRFDXHZXNHMGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-8-7-9-15(12-14)20-19-18(24(2)23(29)25(3)21(19)27)13-26(20)17-11-6-5-10-16(17)22(28)30-4/h5-13H,1-4H3.
What are the key properties of methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate has a molecular weight of 403.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-dimethyl-5-(3-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 5297126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).