4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C14H20N4O2 — CID 97256000

IUPAC4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC[C@@H]1CC[C@H](C)N1c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H20N4O2/c1-5-10-7-6-9(2)18(10)12-11(8-15)13(19)17(4)14(20)16(12)3/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1
InChIKeyQVDIBFAEXUKVRQ-VHSXEESVSA-N
MW276.34 g/mol
LogP0.72
Rot. Bonds2

About 4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 97256000) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID97256000
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC[C@@H]1CC[C@H](C)N1c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H20N4O2/c1-5-10-7-6-9(2)18(10)12-11(8-15)13(19)17(4)14(20)16(12)3/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1
InChIKeyQVDIBFAEXUKVRQ-VHSXEESVSA-N
XLogP0.72
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 97256000) is 4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CC[C@@H]1CC[C@H](C)N1c1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is QVDIBFAEXUKVRQ-VHSXEESVSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-5-10-7-6-9(2)18(10)12-11(8-15)13(19)17(4)14(20)16(12)3/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of 4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 97256000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).