2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine

C21H27F2N5O2S — CID 144695856

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine
SMILES[H]/N=C/c1c(NCc2ccccc2S(C)(=O)=O)nc(C(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C21H27F2N5O2S/c1-20(2,3)19-26-17(25-12-14-7-5-6-8-16(14)31(4,29)30)15(11-24)18(27-19)28-10-9-21(22,23)13-28/h5-8,11,24H,9-10,12-13H2,1-4H3,(H,25,26,27)/b24-11+
InChIKeyBXESIOVHUOUYKA-BHGWPJFGSA-N
MW451.54 g/mol
LogP3.63
Rot. Bonds6

About 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine (PubChem CID 144695856) has the molecular formula C21H27F2N5O2S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine
PubChem CID144695856
Molecular FormulaC21H27F2N5O2S
Molecular Weight451.54 g/mol
Exact Mass451.19
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine
SMILES[H]/N=C/c1c(NCc2ccccc2S(C)(=O)=O)nc(C(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C21H27F2N5O2S/c1-20(2,3)19-26-17(25-12-14-7-5-6-8-16(14)31(4,29)30)15(11-24)18(27-19)28-10-9-21(22,23)13-28/h5-8,11,24H,9-10,12-13H2,1-4H3,(H,25,26,27)/b24-11+
InChIKeyBXESIOVHUOUYKA-BHGWPJFGSA-N
XLogP3.63
TPSA99.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine (CID 144695856) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine is [H]/N=C/c1c(NCc2ccccc2S(C)(=O)=O)nc(C(C)(C)C)nc1N1CCC(F)(F)C1.
What is the InChIKey of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is BXESIOVHUOUYKA-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H27F2N5O2S/c1-20(2,3)19-26-17(25-12-14-7-5-6-8-16(14)31(4,29)30)15(11-24)18(27-19)28-10-9-21(22,23)13-28/h5-8,11,24H,9-10,12-13H2,1-4H3,(H,25,26,27)/b24-11+.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 451.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 144695856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).