2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol

C33H38N4O2 — CID 160801497

IUPAC2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol
SMILESCOC1(c2ccc(-c3ncccn3)cc2)CCCCC1.OC1(c2ccc(-c3ncccn3)cc2)CCCCC1
InChIInChI=1S/C17H20N2O.C16H18N2O/c1-20-17(10-3-2-4-11-17)15-8-6-14(7-9-15)16-18-12-5-13-19-16;19-16(9-2-1-3-10-16)14-7-5-13(6-8-14)15-17-11-4-12-18-15/h5-9,12-13H,2-4,10-11H2,1H3;4-8,11-12,19H,1-3,9-10H2
InChIKeySDCZYHJWCNKORZ-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.24
Rot. Bonds5

About 2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol

2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol (PubChem CID 160801497) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol.

Molecular Properties

Compound Name2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol
PubChem CID160801497
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol
SMILESCOC1(c2ccc(-c3ncccn3)cc2)CCCCC1.OC1(c2ccc(-c3ncccn3)cc2)CCCCC1
InChIInChI=1S/C17H20N2O.C16H18N2O/c1-20-17(10-3-2-4-11-17)15-8-6-14(7-9-15)16-18-12-5-13-19-16;19-16(9-2-1-3-10-16)14-7-5-13(6-8-14)15-17-11-4-12-18-15/h5-9,12-13H,2-4,10-11H2,1H3;4-8,11-12,19H,1-3,9-10H2
InChIKeySDCZYHJWCNKORZ-UHFFFAOYSA-N
XLogP7.24
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol?
The IUPAC name of 2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol (CID 160801497) is 2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol.
What is the SMILES notation for 2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol?
The canonical SMILES for 2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol is COC1(c2ccc(-c3ncccn3)cc2)CCCCC1.OC1(c2ccc(-c3ncccn3)cc2)CCCCC1.
What is the InChIKey of 2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol?
The InChIKey is SDCZYHJWCNKORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O.C16H18N2O/c1-20-17(10-3-2-4-11-17)15-8-6-14(7-9-15)16-18-12-5-13-19-16;19-16(9-2-1-3-10-16)14-7-5-13(6-8-14)15-17-11-4-12-18-15/h5-9,12-13H,2-4,10-11H2,1H3;4-8,11-12,19H,1-3,9-10H2.
What are the key properties of 2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol?
2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol has a molecular weight of 522.69 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methoxycyclohexyl)phenyl]pyrimidine;1-(4-pyrimidin-2-ylphenyl)cyclohexan-1-ol is sourced from PubChem (CID 160801497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).