2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine

C12H17F4N3O — CID 80988667

IUPAC2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
SMILESCc1c(N)nc(C(C)(C)C)nc1OCC(F)(F)C(F)F
InChIInChI=1S/C12H17F4N3O/c1-6-7(17)18-10(11(2,3)4)19-8(6)20-5-12(15,16)9(13)14/h9H,5H2,1-4H3,(H2,17,18,19)
InChIKeyDEPHCEPNKGJFBS-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.94
Rot. Bonds4

About 2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine

2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine (PubChem CID 80988667) has the molecular formula C12H17F4N3O and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
PubChem CID80988667
Molecular FormulaC12H17F4N3O
Molecular Weight295.28 g/mol
Exact Mass295.13
IUPAC Name2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
SMILESCc1c(N)nc(C(C)(C)C)nc1OCC(F)(F)C(F)F
InChIInChI=1S/C12H17F4N3O/c1-6-7(17)18-10(11(2,3)4)19-8(6)20-5-12(15,16)9(13)14/h9H,5H2,1-4H3,(H2,17,18,19)
InChIKeyDEPHCEPNKGJFBS-UHFFFAOYSA-N
XLogP2.94
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidine
CID 13379302
2,4-Diethoxy-5,6-difluoropyrimidine
CID 134912746
4,6-Diethoxy-2,5-dimethylpyrimidine
CID 60096147
6-Methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 13379306
4-Fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-amine
CID 15590750
6-(2,2-Difluoropropoxy)-5-fluoropyrimidin-4-amine
CID 123161731
4,6-Diethoxy-2-fluoro-5-methylpyrimidine
CID 129239001
2,4-Diamino-6-ethoxy-5-pyrimidinecarbonitrile
CID 12290582
6-Amino-5-cyano-2-cyanoimino-4-ethoxy-1h-pyrimidine
CID 132275649
4-Chloro-2,5-dimethyl-6-(2,2,2-trifluoroethoxy)pyrimidine
CID 63735357
4-Chloro-2,5-dimethyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine
CID 66277827
6-ethoxy-5-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine
CID 66326660

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine (CID 80988667) is 2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine is Cc1c(N)nc(C(C)(C)C)nc1OCC(F)(F)C(F)F.
What is the InChIKey of 2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The InChIKey is DEPHCEPNKGJFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4N3O/c1-6-7(17)18-10(11(2,3)4)19-8(6)20-5-12(15,16)9(13)14/h9H,5H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine has a molecular weight of 295.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine is sourced from PubChem (CID 80988667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).