3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione

C22H33N5O2 — CID 45100433

IUPAC3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C)n1CCN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1
InChIInChI=1S/C22H33N5O2/c1-17-8-9-18(2)26(17)15-12-24-10-13-25(14-11-24)20-16-21(28)27(22(29)23-20)19-6-4-3-5-7-19/h8-9,16,19H,3-7,10-15H2,1-2H3,(H,23,29)
InChIKeyQCQUNOVKVOMMAA-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.28
Rot. Bonds5

About 3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione

3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 45100433) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID45100433
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C)n1CCN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1
InChIInChI=1S/C22H33N5O2/c1-17-8-9-18(2)26(17)15-12-24-10-13-25(14-11-24)20-16-21(28)27(22(29)23-20)19-6-4-3-5-7-19/h8-9,16,19H,3-7,10-15H2,1-2H3,(H,23,29)
InChIKeyQCQUNOVKVOMMAA-UHFFFAOYSA-N
XLogP2.28
TPSA66.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione (CID 45100433) is 3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione is Cc1ccc(C)n1CCN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1.
What is the InChIKey of 3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is QCQUNOVKVOMMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-17-8-9-18(2)26(17)15-12-24-10-13-25(14-11-24)20-16-21(28)27(22(29)23-20)19-6-4-3-5-7-19/h8-9,16,19H,3-7,10-15H2,1-2H3,(H,23,29).
What are the key properties of 3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione?
3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 399.54 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 45100433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).