2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

C26H36N6O2 — CID 135933346

IUPAC2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(C1CC1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C26H36N6O2/c33-24-19-23(20-30-15-13-29(14-16-30)12-9-21-5-2-1-3-6-21)27-26(28-24)32-11-4-10-31(17-18-32)25(34)22-7-8-22/h1-3,5-6,19,22H,4,7-18,20H2,(H,27,28,33)
InChIKeyMYMVXGIGWPXTOG-UHFFFAOYSA-N
MW464.61 g/mol
LogP1.58
Rot. Bonds7

About 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 135933346) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID135933346
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(C1CC1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C26H36N6O2/c33-24-19-23(20-30-15-13-29(14-16-30)12-9-21-5-2-1-3-6-21)27-26(28-24)32-11-4-10-31(17-18-32)25(34)22-7-8-22/h1-3,5-6,19,22H,4,7-18,20H2,(H,27,28,33)
InChIKeyMYMVXGIGWPXTOG-UHFFFAOYSA-N
XLogP1.58
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933336
2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933349
2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933334
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933203
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137267488
2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
CID 135933306
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097
(1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 27520110
2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135933159
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136836735

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (CID 135933346) is 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is O=C(C1CC1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is MYMVXGIGWPXTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2/c33-24-19-23(20-30-15-13-29(14-16-30)12-9-21-5-2-1-3-6-21)27-26(28-24)32-11-4-10-31(17-18-32)25(34)22-7-8-22/h1-3,5-6,19,22H,4,7-18,20H2,(H,27,28,33).
What are the key properties of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 464.61 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).