1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one

C20H33N5O2 — CID 126942317

IUPAC1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CCN3CCNC(=O)CC3)CC2)cn1
InChIInChI=1S/C20H33N5O2/c1-16(2)18-13-20(27)25(15-22-18)14-17-3-7-23(8-4-17)11-12-24-9-5-19(26)21-6-10-24/h13,15-17H,3-12,14H2,1-2H3,(H,21,26)
InChIKeyCUVJFAIWMUSGBD-UHFFFAOYSA-N
MW375.52 g/mol
LogP0.90
Rot. Bonds6

About 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one

1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one (PubChem CID 126942317) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one
PubChem CID126942317
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CCN3CCNC(=O)CC3)CC2)cn1
InChIInChI=1S/C20H33N5O2/c1-16(2)18-13-20(27)25(15-22-18)14-17-3-7-23(8-4-17)11-12-24-9-5-19(26)21-6-10-24/h13,15-17H,3-12,14H2,1-2H3,(H,21,26)
InChIKeyCUVJFAIWMUSGBD-UHFFFAOYSA-N
XLogP0.90
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one (CID 126942317) is 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one is CC(C)c1cc(=O)n(CC2CCN(CCN3CCNC(=O)CC3)CC2)cn1.
What is the InChIKey of 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one?
The InChIKey is CUVJFAIWMUSGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-16(2)18-13-20(27)25(15-22-18)14-17-3-7-23(8-4-17)11-12-24-9-5-19(26)21-6-10-24/h13,15-17H,3-12,14H2,1-2H3,(H,21,26).
What are the key properties of 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one?
1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one has a molecular weight of 375.52 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 126942317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).