4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide

C22H19ClN4O3 — CID 4975747

IUPAC4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClN4O3/c1-13-4-6-14(7-5-13)19-18-17(25(2)22(30)26(3)21(18)29)12-27(19)24-20(28)15-8-10-16(23)11-9-15/h4-12H,1-3H3,(H,24,28)
InChIKeyDXCSYCZWNBXIED-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.05
Rot. Bonds3

About 4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide

4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide (PubChem CID 4975747) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide
PubChem CID4975747
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClN4O3/c1-13-4-6-14(7-5-13)19-18-17(25(2)22(30)26(3)21(18)29)12-27(19)24-20(28)15-8-10-16(23)11-9-15/h4-12H,1-3H3,(H,24,28)
InChIKeyDXCSYCZWNBXIED-UHFFFAOYSA-N
XLogP3.05
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide (CID 4975747) is 4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide?
The InChIKey is DXCSYCZWNBXIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-13-4-6-14(7-5-13)19-18-17(25(2)22(30)26(3)21(18)29)12-27(19)24-20(28)15-8-10-16(23)11-9-15/h4-12H,1-3H3,(H,24,28).
What are the key properties of 4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide?
4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide has a molecular weight of 422.87 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 4975747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).