2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine

C15H21F2N5O — CID 133401999

IUPAC2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(Nc2cnn(CC(F)F)c2)nc(C(C)(C)C)n1
InChIInChI=1S/C15H21F2N5O/c1-15(2,3)14-20-10(9-23-4)5-13(21-14)19-11-6-18-22(7-11)8-12(16)17/h5-7,12H,8-9H2,1-4H3,(H,19,20,21)
InChIKeyIMWUJCMVUOHUPP-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.13
Rot. Bonds6

About 2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine

2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 133401999) has the molecular formula C15H21F2N5O and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID133401999
Molecular FormulaC15H21F2N5O
Molecular Weight325.36 g/mol
Exact Mass325.17
IUPAC Name2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(Nc2cnn(CC(F)F)c2)nc(C(C)(C)C)n1
InChIInChI=1S/C15H21F2N5O/c1-15(2,3)14-20-10(9-23-4)5-13(21-14)19-11-6-18-22(7-11)8-12(16)17/h5-7,12H,8-9H2,1-4H3,(H,19,20,21)
InChIKeyIMWUJCMVUOHUPP-UHFFFAOYSA-N
XLogP3.13
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine (CID 133401999) is 2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine is COCc1cc(Nc2cnn(CC(F)F)c2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is IMWUJCMVUOHUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5O/c1-15(2,3)14-20-10(9-23-4)5-13(21-14)19-11-6-18-22(7-11)8-12(16)17/h5-7,12H,8-9H2,1-4H3,(H,19,20,21).
What are the key properties of 2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine?
2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 325.36 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 133401999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).