4-[4-(1-adamantyl)phenyl]pyrimidine

C20H22N2 — CID 174710435

IUPAC4-[4-(1-adamantyl)phenyl]pyrimidine
SMILESc1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ncn1
InChIInChI=1S/C20H22N2/c1-3-18(4-2-17(1)19-5-6-21-13-22-19)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-6,13-16H,7-12H2
InChIKeyNUCSWBKLAMGBOC-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.61
Rot. Bonds2

About 4-[4-(1-adamantyl)phenyl]pyrimidine

4-[4-(1-adamantyl)phenyl]pyrimidine (PubChem CID 174710435) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[4-(1-adamantyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-[4-(1-adamantyl)phenyl]pyrimidine
PubChem CID174710435
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name4-[4-(1-adamantyl)phenyl]pyrimidine
SMILESc1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ncn1
InChIInChI=1S/C20H22N2/c1-3-18(4-2-17(1)19-5-6-21-13-22-19)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-6,13-16H,7-12H2
InChIKeyNUCSWBKLAMGBOC-UHFFFAOYSA-N
XLogP4.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-adamantyl)phenyl]pyrimidine?
The IUPAC name of 4-[4-(1-adamantyl)phenyl]pyrimidine (CID 174710435) is 4-[4-(1-adamantyl)phenyl]pyrimidine.
What is the SMILES notation for 4-[4-(1-adamantyl)phenyl]pyrimidine?
The canonical SMILES for 4-[4-(1-adamantyl)phenyl]pyrimidine is c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ncn1.
What is the InChIKey of 4-[4-(1-adamantyl)phenyl]pyrimidine?
The InChIKey is NUCSWBKLAMGBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2/c1-3-18(4-2-17(1)19-5-6-21-13-22-19)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-6,13-16H,7-12H2.
What are the key properties of 4-[4-(1-adamantyl)phenyl]pyrimidine?
4-[4-(1-adamantyl)phenyl]pyrimidine has a molecular weight of 290.41 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-adamantyl)phenyl]pyrimidine is sourced from PubChem (CID 174710435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).