N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide

C22H19ClN4O4 — CID 4897349

IUPACN-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nn2cc3c(c2-c2ccc(Cl)cc2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H19ClN4O4/c1-25-17-12-27(24-20(28)14-6-10-16(31-3)11-7-14)19(13-4-8-15(23)9-5-13)18(17)21(29)26(2)22(25)30/h4-12H,1-3H3,(H,24,28)
InChIKeyCZPJNXMLCPGSIT-UHFFFAOYSA-N
MW438.87 g/mol
LogP2.75
Rot. Bonds4

About N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide

N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide (PubChem CID 4897349) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide
PubChem CID4897349
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC NameN-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nn2cc3c(c2-c2ccc(Cl)cc2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H19ClN4O4/c1-25-17-12-27(24-20(28)14-6-10-16(31-3)11-7-14)19(13-4-8-15(23)9-5-13)18(17)21(29)26(2)22(25)30/h4-12H,1-3H3,(H,24,28)
InChIKeyCZPJNXMLCPGSIT-UHFFFAOYSA-N
XLogP2.75
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide (CID 4897349) is N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nn2cc3c(c2-c2ccc(Cl)cc2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide?
The InChIKey is CZPJNXMLCPGSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-25-17-12-27(24-20(28)14-6-10-16(31-3)11-7-14)19(13-4-8-15(23)9-5-13)18(17)21(29)26(2)22(25)30/h4-12H,1-3H3,(H,24,28).
What are the key properties of N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide?
N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide has a molecular weight of 438.87 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]-4-methoxybenzamide is sourced from PubChem (CID 4897349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).