[1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate

C20H26N4O4 — CID 11639615

IUPAC[1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate
SMILESCn1c(NCC(CN2CCCC2)OC(=O)c2ccccc2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H26N4O4/c1-22-17(12-18(25)23(2)20(22)27)21-13-16(14-24-10-6-7-11-24)28-19(26)15-8-4-3-5-9-15/h3-5,8-9,12,16,21H,6-7,10-11,13-14H2,1-2H3
InChIKeyRLLNXIBFPJIJPW-UHFFFAOYSA-N
MW386.45 g/mol
LogP0.82
Rot. Bonds7

About [1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate

[1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate (PubChem CID 11639615) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is [1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate
PubChem CID11639615
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name[1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate
SMILESCn1c(NCC(CN2CCCC2)OC(=O)c2ccccc2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H26N4O4/c1-22-17(12-18(25)23(2)20(22)27)21-13-16(14-24-10-6-7-11-24)28-19(26)15-8-4-3-5-9-15/h3-5,8-9,12,16,21H,6-7,10-11,13-14H2,1-2H3
InChIKeyRLLNXIBFPJIJPW-UHFFFAOYSA-N
XLogP0.82
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate?
The IUPAC name of [1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate (CID 11639615) is [1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate.
What is the SMILES notation for [1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate?
The canonical SMILES for [1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate is Cn1c(NCC(CN2CCCC2)OC(=O)c2ccccc2)cc(=O)n(C)c1=O.
What is the InChIKey of [1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate?
The InChIKey is RLLNXIBFPJIJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-22-17(12-18(25)23(2)20(22)27)21-13-16(14-24-10-6-7-11-24)28-19(26)15-8-4-3-5-9-15/h3-5,8-9,12,16,21H,6-7,10-11,13-14H2,1-2H3.
What are the key properties of [1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate?
[1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate has a molecular weight of 386.45 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate is sourced from PubChem (CID 11639615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).