1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C17H22N6O2 — CID 95978040

IUPAC1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCc1nn(C)c(C)c1[C@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H22N6O2/c1-10-14(11(2)22(5)19-10)13-7-6-8-23(13)15-12(9-18)16(24)21(4)17(25)20(15)3/h13H,6-8H2,1-5H3/t13-/m1/s1
InChIKeyVMLPJCVVLQFFOQ-CYBMUJFWSA-N
MW342.40 g/mol
LogP0.65
Rot. Bonds2

About 1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 95978040) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID95978040
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCc1nn(C)c(C)c1[C@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H22N6O2/c1-10-14(11(2)22(5)19-10)13-7-6-8-23(13)15-12(9-18)16(24)21(4)17(25)20(15)3/h13H,6-8H2,1-5H3/t13-/m1/s1
InChIKeyVMLPJCVVLQFFOQ-CYBMUJFWSA-N
XLogP0.65
TPSA88.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 95978040) is 1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is Cc1nn(C)c(C)c1[C@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is VMLPJCVVLQFFOQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-10-14(11(2)22(5)19-10)13-7-6-8-23(13)15-12(9-18)16(24)21(4)17(25)20(15)3/h13H,6-8H2,1-5H3/t13-/m1/s1.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 95978040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).