4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine

C16H19Cl2FN2 — CID 80550653

IUPAC4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine
SMILESCC12CC3CC(C)(C1)CC(c1nc(Cl)c(F)c(Cl)n1)(C3)C2
InChIInChI=1S/C16H19Cl2FN2/c1-14-3-9-4-15(2,6-14)8-16(5-9,7-14)13-20-11(17)10(19)12(18)21-13/h9H,3-8H2,1-2H3
InChIKeyMEPGSIQAMSHKMT-UHFFFAOYSA-N
MW329.25 g/mol
LogP5.17
Rot. Bonds1

About 4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine

4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine (PubChem CID 80550653) has the molecular formula C16H19Cl2FN2 and a molecular weight of 329.25 g/mol. Its IUPAC name is 4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine
PubChem CID80550653
Molecular FormulaC16H19Cl2FN2
Molecular Weight329.25 g/mol
Exact Mass328.09
IUPAC Name4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine
SMILESCC12CC3CC(C)(C1)CC(c1nc(Cl)c(F)c(Cl)n1)(C3)C2
InChIInChI=1S/C16H19Cl2FN2/c1-14-3-9-4-15(2,6-14)8-16(5-9,7-14)13-20-11(17)10(19)12(18)21-13/h9H,3-8H2,1-2H3
InChIKeyMEPGSIQAMSHKMT-UHFFFAOYSA-N
XLogP5.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.25
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine?
The IUPAC name of 4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine (CID 80550653) is 4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine?
The canonical SMILES for 4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine is CC12CC3CC(C)(C1)CC(c1nc(Cl)c(F)c(Cl)n1)(C3)C2.
What is the InChIKey of 4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine?
The InChIKey is MEPGSIQAMSHKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2FN2/c1-14-3-9-4-15(2,6-14)8-16(5-9,7-14)13-20-11(17)10(19)12(18)21-13/h9H,3-8H2,1-2H3.
What are the key properties of 4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine?
4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine has a molecular weight of 329.25 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine is sourced from PubChem (CID 80550653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).