1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile

C14H16N6O3 — CID 97008767

IUPAC1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1nc([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1
InChIInChI=1S/C14H16N6O3/c1-8-16-11(17-23-8)10-5-4-6-20(10)12-9(7-15)13(21)19(3)14(22)18(12)2/h10H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyMWRWTJIIHXFDSC-JTQLQIEISA-N
MW316.32 g/mol
LogP-0.01
Rot. Bonds2

About 1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 97008767) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID97008767
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1nc([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1
InChIInChI=1S/C14H16N6O3/c1-8-16-11(17-23-8)10-5-4-6-20(10)12-9(7-15)13(21)19(3)14(22)18(12)2/h10H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyMWRWTJIIHXFDSC-JTQLQIEISA-N
XLogP-0.01
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-Dimethyl-6-[[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione
CID 72149398
6-[[2-(5-Ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 72149465
1,3-Dimethyl-6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione
CID 72149510
1-Cyclopropyl-2,4-dioxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-5-carbonitrile
CID 36992731
3-[(5-Tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 45828957
1,3-Dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
CID 71880714
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 36781192
1-Ethyl-2,4-dioxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-5-carbonitrile
CID 36825553
3-[(5-Butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 53527900
1,3-Dimethyl-4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
CID 60312716
1-[2-[2-(5-Ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione
CID 72123705
N-(2-cyanoethyl)-N-methyl-2-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]acetamide
CID 72149393

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile (CID 97008767) is 1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile is Cc1nc([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1.
What is the InChIKey of 1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is MWRWTJIIHXFDSC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N6O3/c1-8-16-11(17-23-8)10-5-4-6-20(10)12-9(7-15)13(21)19(3)14(22)18(12)2/h10H,4-6H2,1-3H3/t10-/m0/s1.
What are the key properties of 1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 316.32 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 97008767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).