2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine

C30H33N3O3 — CID 58336464

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine
SMILESCOc1ccc2cc(-c3ccnc(CCc4ccc(OC)c(OC)c4)n3)cc(N3CCCCC3)c2c1
InChIInChI=1S/C30H33N3O3/c1-34-24-10-9-22-18-23(19-27(25(22)20-24)33-15-5-4-6-16-33)26-13-14-31-30(32-26)12-8-21-7-11-28(35-2)29(17-21)36-3/h7,9-11,13-14,17-20H,4-6,8,12,15-16H2,1-3H3
InChIKeyFHPIDBJFJDIJDY-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.10
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine

2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine (PubChem CID 58336464) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine
PubChem CID58336464
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine
SMILESCOc1ccc2cc(-c3ccnc(CCc4ccc(OC)c(OC)c4)n3)cc(N3CCCCC3)c2c1
InChIInChI=1S/C30H33N3O3/c1-34-24-10-9-22-18-23(19-27(25(22)20-24)33-15-5-4-6-16-33)26-13-14-31-30(32-26)12-8-21-7-11-28(35-2)29(17-21)36-3/h7,9-11,13-14,17-20H,4-6,8,12,15-16H2,1-3H3
InChIKeyFHPIDBJFJDIJDY-UHFFFAOYSA-N
XLogP6.10
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine (CID 58336464) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine is COc1ccc2cc(-c3ccnc(CCc4ccc(OC)c(OC)c4)n3)cc(N3CCCCC3)c2c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine?
The InChIKey is FHPIDBJFJDIJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-34-24-10-9-22-18-23(19-27(25(22)20-24)33-15-5-4-6-16-33)26-13-14-31-30(32-26)12-8-21-7-11-28(35-2)29(17-21)36-3/h7,9-11,13-14,17-20H,4-6,8,12,15-16H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine?
2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine has a molecular weight of 483.61 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 58336464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).