4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one

C26H42N6O2 — CID 135933405

IUPAC4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
SMILESO=C(C1CCCC1)N1CCCN(c2nc(CN3CCN(C4CCCCC4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C26H42N6O2/c33-24-19-22(20-29-13-15-30(16-14-29)23-9-2-1-3-10-23)27-26(28-24)32-12-6-11-31(17-18-32)25(34)21-7-4-5-8-21/h19,21,23H,1-18,20H2,(H,27,28,33)
InChIKeyRMTXXNKNMIBTNO-UHFFFAOYSA-N
MW470.66 g/mol
LogP2.45
Rot. Bonds5

About 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one

4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one (PubChem CID 135933405) has the molecular formula C26H42N6O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
PubChem CID135933405
Molecular FormulaC26H42N6O2
Molecular Weight470.66 g/mol
Exact Mass470.34
IUPAC Name4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
SMILESO=C(C1CCCC1)N1CCCN(c2nc(CN3CCN(C4CCCCC4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C26H42N6O2/c33-24-19-22(20-29-13-15-30(16-14-29)23-9-2-1-3-10-23)27-26(28-24)32-12-6-11-31(17-18-32)25(34)21-7-4-5-8-21/h19,21,23H,1-18,20H2,(H,27,28,33)
InChIKeyRMTXXNKNMIBTNO-UHFFFAOYSA-N
XLogP2.45
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one (CID 135933405) is 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one is O=C(C1CCCC1)N1CCCN(c2nc(CN3CCN(C4CCCCC4)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
The InChIKey is RMTXXNKNMIBTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O2/c33-24-19-22(20-29-13-15-30(16-14-29)23-9-2-1-3-10-23)27-26(28-24)32-12-6-11-31(17-18-32)25(34)21-7-4-5-8-21/h19,21,23H,1-18,20H2,(H,27,28,33).
What are the key properties of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one has a molecular weight of 470.66 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).