3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C22H18N4O2 — CID 57499766

IUPAC3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1c(C#N)cn2Cc1ccccc1
InChIInChI=1S/C22H18N4O2/c1-24-19-18(12-23)15-25(13-16-8-4-2-5-9-16)20(19)21(27)26(22(24)28)14-17-10-6-3-7-11-17/h2-11,15H,13-14H2,1H3
InChIKeyRRAKPOYZQUFNQS-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.47
Rot. Bonds4

About 3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57499766) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57499766
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1c(C#N)cn2Cc1ccccc1
InChIInChI=1S/C22H18N4O2/c1-24-19-18(12-23)15-25(13-16-8-4-2-5-9-16)20(19)21(27)26(22(24)28)14-17-10-6-3-7-11-17/h2-11,15H,13-14H2,1H3
InChIKeyRRAKPOYZQUFNQS-UHFFFAOYSA-N
XLogP2.47
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57499766) is 3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1c(C#N)cn2Cc1ccccc1.
What is the InChIKey of 3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is RRAKPOYZQUFNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-24-19-18(12-23)15-25(13-16-8-4-2-5-9-16)20(19)21(27)26(22(24)28)14-17-10-6-3-7-11-17/h2-11,15H,13-14H2,1H3.
What are the key properties of 3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 370.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57499766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).