2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine

C13H16F2N4O — CID 138019667

IUPAC2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine
SMILESCC(C)(C)c1nccc(NCc2cc(C(F)F)on2)n1
InChIInChI=1S/C13H16F2N4O/c1-13(2,3)12-16-5-4-10(18-12)17-7-8-6-9(11(14)15)20-19-8/h4-6,11H,7H2,1-3H3,(H,16,17,18)
InChIKeySBERYWYCBUQKKQ-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.31
Rot. Bonds4

About 2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine

2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine (PubChem CID 138019667) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine
PubChem CID138019667
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine
SMILESCC(C)(C)c1nccc(NCc2cc(C(F)F)on2)n1
InChIInChI=1S/C13H16F2N4O/c1-13(2,3)12-16-5-4-10(18-12)17-7-8-6-9(11(14)15)20-19-8/h4-6,11H,7H2,1-3H3,(H,16,17,18)
InChIKeySBERYWYCBUQKKQ-UHFFFAOYSA-N
XLogP3.31
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-Dimethyl-4-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,2-oxazole
CID 3233307
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpyrimidin-4-amine
CID 3233386
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 3234854
N-cyclopropyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine
CID 3235487
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethylpyrimidin-4-amine
CID 3233642
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-4-amine
CID 3233765
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-methoxyethyl)pyrimidin-4-amine
CID 3233780
3,5-Dimethyl-4-(4-piperazin-1-ylpyrimidin-2-yl)-1,2-oxazole
CID 3235556
3-Isoxazolecarboxamide, 5-methyl-N-2-pyrimidinyl-
CID 3073033
3,5-Dimethyl-4-pyrimidin-2-yl-1,2-oxazole
CID 44820609
1-Methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 51084261
1-Methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 51085056

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine (CID 138019667) is 2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine is CC(C)(C)c1nccc(NCc2cc(C(F)F)on2)n1.
What is the InChIKey of 2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is SBERYWYCBUQKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O/c1-13(2,3)12-16-5-4-10(18-12)17-7-8-6-9(11(14)15)20-19-8/h4-6,11H,7H2,1-3H3,(H,16,17,18).
What are the key properties of 2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine?
2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 282.29 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 138019667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).