2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine

C18H23F2N3O — CID 133474597

IUPAC2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(NCc2ccc(C(F)F)cc2)nc(C(C)(C)C)n1
InChIInChI=1S/C18H23F2N3O/c1-18(2,3)17-22-14(11-24-4)9-15(23-17)21-10-12-5-7-13(8-6-12)16(19)20/h5-9,16H,10-11H2,1-4H3,(H,21,22,23)
InChIKeyVFYPPJCVJRYVGH-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.47
Rot. Bonds6

About 2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine

2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 133474597) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID133474597
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(NCc2ccc(C(F)F)cc2)nc(C(C)(C)C)n1
InChIInChI=1S/C18H23F2N3O/c1-18(2,3)17-22-14(11-24-4)9-15(23-17)21-10-12-5-7-13(8-6-12)16(19)20/h5-9,16H,10-11H2,1-4H3,(H,21,22,23)
InChIKeyVFYPPJCVJRYVGH-UHFFFAOYSA-N
XLogP4.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine (CID 133474597) is 2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine is COCc1cc(NCc2ccc(C(F)F)cc2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is VFYPPJCVJRYVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O/c1-18(2,3)17-22-14(11-24-4)9-15(23-17)21-10-12-5-7-13(8-6-12)16(19)20/h5-9,16H,10-11H2,1-4H3,(H,21,22,23).
What are the key properties of 2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 335.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 133474597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).