1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile

C17H20N6O3 — CID 133423214

IUPAC1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1cc(C(=O)CC2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)cn1
InChIInChI=1S/C17H20N6O3/c1-20-10-11(9-19-20)14(24)7-12-5-4-6-23(12)15-13(8-18)16(25)22(3)17(26)21(15)2/h9-10,12H,4-7H2,1-3H3
InChIKeyQQNDNPCLLJXBRJ-UHFFFAOYSA-N
MW356.39 g/mol
LogP-0.07
Rot. Bonds4

About 1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133423214) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133423214
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1cc(C(=O)CC2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)cn1
InChIInChI=1S/C17H20N6O3/c1-20-10-11(9-19-20)14(24)7-12-5-4-6-23(12)15-13(8-18)16(25)22(3)17(26)21(15)2/h9-10,12H,4-7H2,1-3H3
InChIKeyQQNDNPCLLJXBRJ-UHFFFAOYSA-N
XLogP-0.07
TPSA105.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile (CID 133423214) is 1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile is Cn1cc(C(=O)CC2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)cn1.
What is the InChIKey of 1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is QQNDNPCLLJXBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-20-10-11(9-19-20)14(24)7-12-5-4-6-23(12)15-13(8-18)16(25)22(3)17(26)21(15)2/h9-10,12H,4-7H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 356.39 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133423214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).