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

C27H44N6O2 — CID 135933403

IUPAC2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESO=C(C1CCCCC1)N1CCCN(c2nc(CN3CCN(C4CCCCC4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C27H44N6O2/c34-25-20-23(21-30-14-16-31(17-15-30)24-10-5-2-6-11-24)28-27(29-25)33-13-7-12-32(18-19-33)26(35)22-8-3-1-4-9-22/h20,22,24H,1-19,21H2,(H,28,29,34)
InChIKeyDQEBGTIQKRVWHD-UHFFFAOYSA-N
MW484.69 g/mol
LogP2.84
Rot. Bonds5

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

2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 135933403) has the molecular formula C27H44N6O2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
PubChem CID135933403
Molecular FormulaC27H44N6O2
Molecular Weight484.69 g/mol
Exact Mass484.35
IUPAC Name2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESO=C(C1CCCCC1)N1CCCN(c2nc(CN3CCN(C4CCCCC4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C27H44N6O2/c34-25-20-23(21-30-14-16-31(17-15-30)24-10-5-2-6-11-24)28-27(29-25)33-13-7-12-32(18-19-33)26(35)22-8-3-1-4-9-22/h20,22,24H,1-19,21H2,(H,28,29,34)
InChIKeyDQEBGTIQKRVWHD-UHFFFAOYSA-N
XLogP2.84
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one (CID 135933403) is 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one is O=C(C1CCCCC1)N1CCCN(c2nc(CN3CCN(C4CCCCC4)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is DQEBGTIQKRVWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N6O2/c34-25-20-23(21-30-14-16-31(17-15-30)24-10-5-2-6-11-24)28-27(29-25)33-13-7-12-32(18-19-33)26(35)22-8-3-1-4-9-22/h20,22,24H,1-19,21H2,(H,28,29,34).
What are the key properties of 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 484.69 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).