4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine

C27H31N5O3 — CID 23491680

IUPAC4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(OC2CCCCC2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31N5O3/c33-32(34)25-26(28-20-29-27(25)35-23-14-8-3-9-15-23)31-18-16-30(17-19-31)24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,20,23-24H,3,8-9,14-19H2
InChIKeyPYBPGZBORZTZEW-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.01
Rot. Bonds7

About 4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine

4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine (PubChem CID 23491680) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine
PubChem CID23491680
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(OC2CCCCC2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31N5O3/c33-32(34)25-26(28-20-29-27(25)35-23-14-8-3-9-15-23)31-18-16-30(17-19-31)24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,20,23-24H,3,8-9,14-19H2
InChIKeyPYBPGZBORZTZEW-UHFFFAOYSA-N
XLogP5.01
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22534595
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491653
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491654
8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23491526
6-(4-benzhydrylpiperazin-1-yl)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481939
4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine
CID 22534102
1-(6-cyclohexyloxy-5-nitropyrimidin-4-yl)-2-phenylhydrazine
CID 22526760
6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491599
N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23488246
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484375
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine (CID 23491680) is 4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine is O=[N+]([O-])c1c(OC2CCCCC2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine?
The InChIKey is PYBPGZBORZTZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c33-32(34)25-26(28-20-29-27(25)35-23-14-8-3-9-15-23)31-18-16-30(17-19-31)24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,20,23-24H,3,8-9,14-19H2.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine?
4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine has a molecular weight of 473.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine is sourced from PubChem (CID 23491680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).