1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C15H20N4O2 — CID 159080094

IUPAC1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCCCn1c2c(c(=O)n(CCCC)c1=O)CC(C#N)=N2
InChIInChI=1S/C15H20N4O2/c1-3-5-7-18-13-12(9-11(10-16)17-13)14(20)19(15(18)21)8-6-4-2/h3-9H2,1-2H3
InChIKeyKATBDYGWNNMTCL-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.76
Rot. Bonds6

About 1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile

1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 159080094) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID159080094
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCCCn1c2c(c(=O)n(CCCC)c1=O)CC(C#N)=N2
InChIInChI=1S/C15H20N4O2/c1-3-5-7-18-13-12(9-11(10-16)17-13)14(20)19(15(18)21)8-6-4-2/h3-9H2,1-2H3
InChIKeyKATBDYGWNNMTCL-UHFFFAOYSA-N
XLogP1.76
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 159080094) is 1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CCCCn1c2c(c(=O)n(CCCC)c1=O)CC(C#N)=N2.
What is the InChIKey of 1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is KATBDYGWNNMTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-5-7-18-13-12(9-11(10-16)17-13)14(20)19(15(18)21)8-6-4-2/h3-9H2,1-2H3.
What are the key properties of 1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 159080094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).