6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine

C58H76N8O3 — CID 162030014

IUPAC6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CN4CCN(c5ncccn5)CC4)ccc3c2)CC1.c1cnc(N2CCNCC2)nc1
InChIInChI=1S/C29H38N4O.C21H26O2.C8H12N4/c1-29(2,3)25-8-11-26(12-9-25)34-27-10-7-23-19-22(5-6-24(23)20-27)21-32-15-17-33(18-16-32)28-30-13-4-14-31-28;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;1-2-10-8(11-3-1)12-6-4-9-5-7-12/h4-7,10,13-14,19-20,25-26H,8-9,11-12,15-18,21H2,1-3H3;4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1-3,9H,4-7H2
InChIKeyYVWVKWIGKDPSBY-UHFFFAOYSA-N
MW933.30 g/mol
LogP11.46
Rot. Bonds9

About 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine

6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine (PubChem CID 162030014) has the molecular formula C58H76N8O3 and a molecular weight of 933.30 g/mol. Its IUPAC name is 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine.

Molecular Properties

Compound Name6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine
PubChem CID162030014
Molecular FormulaC58H76N8O3
Molecular Weight933.30 g/mol
Exact Mass932.60
IUPAC Name6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CN4CCN(c5ncccn5)CC4)ccc3c2)CC1.c1cnc(N2CCNCC2)nc1
InChIInChI=1S/C29H38N4O.C21H26O2.C8H12N4/c1-29(2,3)25-8-11-26(12-9-25)34-27-10-7-23-19-22(5-6-24(23)20-27)21-32-15-17-33(18-16-32)28-30-13-4-14-31-28;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;1-2-10-8(11-3-1)12-6-4-9-5-7-12/h4-7,10,13-14,19-20,25-26H,8-9,11-12,15-18,21H2,1-3H3;4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1-3,9H,4-7H2
InChIKeyYVWVKWIGKDPSBY-UHFFFAOYSA-N
XLogP11.46
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.30
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine?
The IUPAC name of 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine (CID 162030014) is 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine.
What is the SMILES notation for 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine?
The canonical SMILES for 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine is CC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CN4CCN(c5ncccn5)CC4)ccc3c2)CC1.c1cnc(N2CCNCC2)nc1.
What is the InChIKey of 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine?
The InChIKey is YVWVKWIGKDPSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O.C21H26O2.C8H12N4/c1-29(2,3)25-8-11-26(12-9-25)34-27-10-7-23-19-22(5-6-24(23)20-27)21-32-15-17-33(18-16-32)28-30-13-4-14-31-28;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;1-2-10-8(11-3-1)12-6-4-9-5-7-12/h4-7,10,13-14,19-20,25-26H,8-9,11-12,15-18,21H2,1-3H3;4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1-3,9H,4-7H2.
What are the key properties of 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine?
6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine has a molecular weight of 933.30 g/mol, XLogP of 11.46, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine is sourced from PubChem (CID 162030014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).