2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine

C16H21ClFN3 — CID 79989410

IUPAC2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine
SMILESCC12CC3CC(C)(C1)CC(Nc1nc(Cl)ncc1F)(C3)C2
InChIInChI=1S/C16H21ClFN3/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)21-12-11(18)6-19-13(17)20-12/h6,10H,3-5,7-9H2,1-2H3,(H,19,20,21)
InChIKeyZLWZZZIJWITIPP-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.43
Rot. Bonds2

About 2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine

2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine (PubChem CID 79989410) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine
PubChem CID79989410
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine
SMILESCC12CC3CC(C)(C1)CC(Nc1nc(Cl)ncc1F)(C3)C2
InChIInChI=1S/C16H21ClFN3/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)21-12-11(18)6-19-13(17)20-12/h6,10H,3-5,7-9H2,1-2H3,(H,19,20,21)
InChIKeyZLWZZZIJWITIPP-UHFFFAOYSA-N
XLogP4.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine (CID 79989410) is 2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine is CC12CC3CC(C)(C1)CC(Nc1nc(Cl)ncc1F)(C3)C2.
What is the InChIKey of 2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine?
The InChIKey is ZLWZZZIJWITIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)21-12-11(18)6-19-13(17)20-12/h6,10H,3-5,7-9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine?
2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine has a molecular weight of 309.82 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,5-dimethyl-1-adamantyl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 79989410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).