4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine

C18H30ClFN2 — CID 151415699

IUPAC4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine
SMILESCCCCCCCCC(Cc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C18H30ClFN2/c1-5-6-7-8-9-10-11-14(18(2,3)4)12-16-15(20)13-21-17(19)22-16/h13-14H,5-12H2,1-4H3
InChIKeyOZLZMLFUYNLSCA-UHFFFAOYSA-N
MW328.90 g/mol
LogP6.22
Rot. Bonds9

About 4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine

4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine (PubChem CID 151415699) has the molecular formula C18H30ClFN2 and a molecular weight of 328.90 g/mol. Its IUPAC name is 4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine.

Molecular Properties

Compound Name4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine
PubChem CID151415699
Molecular FormulaC18H30ClFN2
Molecular Weight328.90 g/mol
Exact Mass328.21
IUPAC Name4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine
SMILESCCCCCCCCC(Cc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C18H30ClFN2/c1-5-6-7-8-9-10-11-14(18(2,3)4)12-16-15(20)13-21-17(19)22-16/h13-14H,5-12H2,1-4H3
InChIKeyOZLZMLFUYNLSCA-UHFFFAOYSA-N
XLogP6.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.90
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine?
The IUPAC name of 4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine (CID 151415699) is 4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine.
What is the SMILES notation for 4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine?
The canonical SMILES for 4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine is CCCCCCCCC(Cc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of 4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine?
The InChIKey is OZLZMLFUYNLSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClFN2/c1-5-6-7-8-9-10-11-14(18(2,3)4)12-16-15(20)13-21-17(19)22-16/h13-14H,5-12H2,1-4H3.
What are the key properties of 4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine?
4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine has a molecular weight of 328.90 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyldecyl)-2-chloro-5-fluoropyrimidine is sourced from PubChem (CID 151415699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).