1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one

C16H25N5O — CID 72926699

IUPAC1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one
SMILESCc1ncnc(N2CCC(N3CCNC(=O)CC3)CC2)c1C
InChIInChI=1S/C16H25N5O/c1-12-13(2)18-11-19-16(12)21-7-3-14(4-8-21)20-9-5-15(22)17-6-10-20/h11,14H,3-10H2,1-2H3,(H,17,22)
InChIKeyNQYBVUXHOJZDSB-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.88
Rot. Bonds2

About 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one

1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one (PubChem CID 72926699) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one
PubChem CID72926699
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one
SMILESCc1ncnc(N2CCC(N3CCNC(=O)CC3)CC2)c1C
InChIInChI=1S/C16H25N5O/c1-12-13(2)18-11-19-16(12)21-7-3-14(4-8-21)20-9-5-15(22)17-6-10-20/h11,14H,3-10H2,1-2H3,(H,17,22)
InChIKeyNQYBVUXHOJZDSB-UHFFFAOYSA-N
XLogP0.88
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one (CID 72926699) is 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one is Cc1ncnc(N2CCC(N3CCNC(=O)CC3)CC2)c1C.
What is the InChIKey of 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is NQYBVUXHOJZDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-12-13(2)18-11-19-16(12)21-7-3-14(4-8-21)20-9-5-15(22)17-6-10-20/h11,14H,3-10H2,1-2H3,(H,17,22).
What are the key properties of 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one?
1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 303.41 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 72926699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).