1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one

C18H28N4O — CID 56863632

IUPAC1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one
SMILESCC(C)(C)N1CC(CNc2nccc(C3CCCC3)n2)CC1=O
InChIInChI=1S/C18H28N4O/c1-18(2,3)22-12-13(10-16(22)23)11-20-17-19-9-8-15(21-17)14-6-4-5-7-14/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,19,20,21)
InChIKeyAKEJBIZBFSXCCK-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.19
Rot. Bonds4

About 1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one

1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one (PubChem CID 56863632) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one
PubChem CID56863632
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one
SMILESCC(C)(C)N1CC(CNc2nccc(C3CCCC3)n2)CC1=O
InChIInChI=1S/C18H28N4O/c1-18(2,3)22-12-13(10-16(22)23)11-20-17-19-9-8-15(21-17)14-6-4-5-7-14/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,19,20,21)
InChIKeyAKEJBIZBFSXCCK-UHFFFAOYSA-N
XLogP3.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one (CID 56863632) is 1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one is CC(C)(C)N1CC(CNc2nccc(C3CCCC3)n2)CC1=O.
What is the InChIKey of 1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
The InChIKey is AKEJBIZBFSXCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-18(2,3)22-12-13(10-16(22)23)11-20-17-19-9-8-15(21-17)14-6-4-5-7-14/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,19,20,21).
What are the key properties of 1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one has a molecular weight of 316.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 56863632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).