4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine

C16H23FN4 — CID 80838931

IUPAC4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine
SMILESCC12CC3CC(C)(C1)CC(Nc1nc(N)ncc1F)(C3)C2
InChIInChI=1S/C16H23FN4/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)21-12-11(17)6-19-13(18)20-12/h6,10H,3-5,7-9H2,1-2H3,(H3,18,19,20,21)
InChIKeyDDIMHCMDDJMWLV-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.36
Rot. Bonds2

About 4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine

4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 80838931) has the molecular formula C16H23FN4 and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID80838931
Molecular FormulaC16H23FN4
Molecular Weight290.39 g/mol
Exact Mass290.19
IUPAC Name4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine
SMILESCC12CC3CC(C)(C1)CC(Nc1nc(N)ncc1F)(C3)C2
InChIInChI=1S/C16H23FN4/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)21-12-11(17)6-19-13(18)20-12/h6,10H,3-5,7-9H2,1-2H3,(H3,18,19,20,21)
InChIKeyDDIMHCMDDJMWLV-UHFFFAOYSA-N
XLogP3.36
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine (CID 80838931) is 4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine is CC12CC3CC(C)(C1)CC(Nc1nc(N)ncc1F)(C3)C2.
What is the InChIKey of 4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is DDIMHCMDDJMWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)21-12-11(17)6-19-13(18)20-12/h6,10H,3-5,7-9H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine?
4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 290.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80838931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).