1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone

C24H31N5O3 — CID 139009322

IUPAC1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCOc1ccnc(N2CCCN(C(=O)C3CCCN3C(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C24H31N5O3/c1-2-32-21-11-12-25-24(26-21)28-14-7-13-27(16-17-28)23(31)20-10-6-15-29(20)22(30)18-19-8-4-3-5-9-19/h3-5,8-9,11-12,20H,2,6-7,10,13-18H2,1H3
InChIKeyLPNLSUFBAHFMPI-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.15
Rot. Bonds6

About 1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone

1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 139009322) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID139009322
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCOc1ccnc(N2CCCN(C(=O)C3CCCN3C(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C24H31N5O3/c1-2-32-21-11-12-25-24(26-21)28-14-7-13-27(16-17-28)23(31)20-10-6-15-29(20)22(30)18-19-8-4-3-5-9-19/h3-5,8-9,11-12,20H,2,6-7,10,13-18H2,1H3
InChIKeyLPNLSUFBAHFMPI-UHFFFAOYSA-N
XLogP2.15
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024296
1-(4-ethoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 112635932
1-[2-(4-aminopiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenylethanone
CID 119374745
1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 60585036
2-phenyl-1-[2-(4-phenylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 47721714
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 86905423
N-cyclopropyl-4-(4-ethoxypyrimidin-2-yl)piperazine-1-carboxamide
CID 126780709
3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122029405
4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022127
1-[2-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 119396751
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
CID 86905430

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone (CID 139009322) is 1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone is CCOc1ccnc(N2CCCN(C(=O)C3CCCN3C(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is LPNLSUFBAHFMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-2-32-21-11-12-25-24(26-21)28-14-7-13-27(16-17-28)23(31)20-10-6-15-29(20)22(30)18-19-8-4-3-5-9-19/h3-5,8-9,11-12,20H,2,6-7,10,13-18H2,1H3.
What are the key properties of 1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 437.54 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 139009322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).