4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine

C22H28N4O3 — CID 133278366

IUPAC4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
SMILESCc1cc(N2CCC(OC3CCCCC3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H28N4O3/c1-16-14-21(24-22(23-16)17-6-5-7-18(15-17)26(27)28)25-12-10-20(11-13-25)29-19-8-3-2-4-9-19/h5-7,14-15,19-20H,2-4,8-13H2,1H3
InChIKeyTVCXAEAZQPNAPU-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.68
Rot. Bonds5

About 4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine

4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine (PubChem CID 133278366) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
PubChem CID133278366
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
SMILESCc1cc(N2CCC(OC3CCCCC3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H28N4O3/c1-16-14-21(24-22(23-16)17-6-5-7-18(15-17)26(27)28)25-12-10-20(11-13-25)29-19-8-3-2-4-9-19/h5-7,14-15,19-20H,2-4,8-13H2,1H3
InChIKeyTVCXAEAZQPNAPU-UHFFFAOYSA-N
XLogP4.68
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine
CID 133300618
4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133301674
4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133305848
N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273099
7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133301932
2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 55829289
4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 78890425
N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 49430969
(4-cyclohexyloxypiperidin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 86873725
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
N-cyclohex-3-en-1-yl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133311735

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The IUPAC name of 4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine (CID 133278366) is 4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine.
What is the SMILES notation for 4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The canonical SMILES for 4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine is Cc1cc(N2CCC(OC3CCCCC3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The InChIKey is TVCXAEAZQPNAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-14-21(24-22(23-16)17-6-5-7-18(15-17)26(27)28)25-12-10-20(11-13-25)29-19-8-3-2-4-9-19/h5-7,14-15,19-20H,2-4,8-13H2,1H3.
What are the key properties of 4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine has a molecular weight of 396.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine is sourced from PubChem (CID 133278366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).