2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide

C15H23N5O2 — CID 78904136

IUPAC2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide
SMILESCCC(=O)N1CCCN(C(C)C(=O)Nc2ncccn2)CC1
InChIInChI=1S/C15H23N5O2/c1-3-13(21)20-9-5-8-19(10-11-20)12(2)14(22)18-15-16-6-4-7-17-15/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,16,17,18,22)
InChIKeyWPISXDFBYFQHGW-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.75
Rot. Bonds4

About 2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide

2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide (PubChem CID 78904136) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound Name2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide
PubChem CID78904136
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide
SMILESCCC(=O)N1CCCN(C(C)C(=O)Nc2ncccn2)CC1
InChIInChI=1S/C15H23N5O2/c1-3-13(21)20-9-5-8-19(10-11-20)12(2)14(22)18-15-16-6-4-7-17-15/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,16,17,18,22)
InChIKeyWPISXDFBYFQHGW-UHFFFAOYSA-N
XLogP0.75
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-(4-propanoyl-1,4-diazepan-1-yl)propanamide
CID 87021789
2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 87021855
2-[4-(pyrimidin-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62312091
(2S)-N-pyrimidin-2-yl-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanamide
CID 95292469
2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide
CID 47068779
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 78833853
(2R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 52531122
1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
CID 176934296
(2S)-2-[4-(propylsulfonylamino)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 95326992
(2S)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 51726510
N-pyrimidin-2-yl-2-(2,2,6,6-tetramethylmorpholin-4-yl)propanamide
CID 136534692
2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 47068776

Frequently Asked Questions

What is the IUPAC name of 2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide?
The IUPAC name of 2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide (CID 78904136) is 2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide.
What is the SMILES notation for 2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide?
The canonical SMILES for 2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide is CCC(=O)N1CCCN(C(C)C(=O)Nc2ncccn2)CC1.
What is the InChIKey of 2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide?
The InChIKey is WPISXDFBYFQHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-3-13(21)20-9-5-8-19(10-11-20)12(2)14(22)18-15-16-6-4-7-17-15/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,16,17,18,22).
What are the key properties of 2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide?
2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide has a molecular weight of 305.38 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 78904136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).