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

C16H15ClN4O3 — CID 71562555

IUPAC4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide
SMILESCn1c(=O)c2c(cc(NC(=O)c3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H15ClN4O3/c1-19-11-8-12(18-14(22)9-4-6-10(17)7-5-9)20(2)13(11)15(23)21(3)16(19)24/h4-8H,1-3H3,(H,18,22)
InChIKeyQFZGBTDEZXTGJK-UHFFFAOYSA-N
MW346.77 g/mol
LogP1.48
Rot. Bonds2

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

4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide (PubChem CID 71562555) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is 4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide
PubChem CID71562555
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide
SMILESCn1c(=O)c2c(cc(NC(=O)c3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H15ClN4O3/c1-19-11-8-12(18-14(22)9-4-6-10(17)7-5-9)20(2)13(11)15(23)21(3)16(19)24/h4-8H,1-3H3,(H,18,22)
InChIKeyQFZGBTDEZXTGJK-UHFFFAOYSA-N
XLogP1.48
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide?
The IUPAC name of 4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide (CID 71562555) is 4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide?
The canonical SMILES for 4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide is Cn1c(=O)c2c(cc(NC(=O)c3ccc(Cl)cc3)n2C)n(C)c1=O.
What is the InChIKey of 4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide?
The InChIKey is QFZGBTDEZXTGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-19-11-8-12(18-14(22)9-4-6-10(17)7-5-9)20(2)13(11)15(23)21(3)16(19)24/h4-8H,1-3H3,(H,18,22).
What are the key properties of 4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide?
4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide has a molecular weight of 346.77 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide is sourced from PubChem (CID 71562555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).