5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine

C31H48N2O2 — CID 19008091

IUPAC5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine
SMILESCCCCCCCCCC1CCC(COc2ccc(-c3ncc(OCCCC)cn3)c(C)c2)CC1
InChIInChI=1S/C31H48N2O2/c1-4-6-8-9-10-11-12-13-26-14-16-27(17-15-26)24-35-28-18-19-30(25(3)21-28)31-32-22-29(23-33-31)34-20-7-5-2/h18-19,21-23,26-27H,4-17,20,24H2,1-3H3
InChIKeyMRWSLRFUBBZURR-UHFFFAOYSA-N
MW480.74 g/mol
LogP8.96
Rot. Bonds16

About 5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine

5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine (PubChem CID 19008091) has the molecular formula C31H48N2O2 and a molecular weight of 480.74 g/mol. Its IUPAC name is 5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine
PubChem CID19008091
Molecular FormulaC31H48N2O2
Molecular Weight480.74 g/mol
Exact Mass480.37
IUPAC Name5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine
SMILESCCCCCCCCCC1CCC(COc2ccc(-c3ncc(OCCCC)cn3)c(C)c2)CC1
InChIInChI=1S/C31H48N2O2/c1-4-6-8-9-10-11-12-13-26-14-16-27(17-15-26)24-35-28-18-19-30(25(3)21-28)31-32-22-29(23-33-31)34-20-7-5-2/h18-19,21-23,26-27H,4-17,20,24H2,1-3H3
InChIKeyMRWSLRFUBBZURR-UHFFFAOYSA-N
XLogP8.96
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(5-cyclopentylpentoxy)-2-[2-[(4-hexylcyclohexyl)methoxy]phenyl]pyrimidine
CID 18660341
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
CID 19738873
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480
2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine
CID 54549781
2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine
CID 70305796
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine?
The IUPAC name of 5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine (CID 19008091) is 5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine?
The canonical SMILES for 5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine is CCCCCCCCCC1CCC(COc2ccc(-c3ncc(OCCCC)cn3)c(C)c2)CC1.
What is the InChIKey of 5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine?
The InChIKey is MRWSLRFUBBZURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O2/c1-4-6-8-9-10-11-12-13-26-14-16-27(17-15-26)24-35-28-18-19-30(25(3)21-28)31-32-22-29(23-33-31)34-20-7-5-2/h18-19,21-23,26-27H,4-17,20,24H2,1-3H3.
What are the key properties of 5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine?
5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine has a molecular weight of 480.74 g/mol, XLogP of 8.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine is sourced from PubChem (CID 19008091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).