(5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C16H19F5N6 — CID 145419814

About (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

(5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 145419814) has the molecular formula C16H19F5N6 and a molecular weight of 390.36 g/mol. Its IUPAC name is (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 145419814
• Molecular Formula: C16H19F5N6
• Molecular Weight: 390.36 g/mol
• Exact Mass: 390.16
• IUPAC Name: (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CNc1nc(Nc2cn[nH]c2C)ncc1C(F)(F)F.FC1(F)C2CCC[C@@H]21
• InChI: InChI=1S/C10H11F3N6.C6H8F2/c1-5-7(4-16-19-5)17-9-15-3-6(10(11,12)13)8(14-2)18-9;7-6(8)4-2-1-3-5(4)6/h3-4H,1-2H3,(H,16,19)(H2,14,15,17,18);4-5H,1-3H2/t;4-,5?/m.0/s1
• InChIKey: GJJRBMHEMHDESL-UVFNPHMQSA-N
• XLogP: 4.36
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.36
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 145419814) is (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn[nH]c2C)ncc1C(F)(F)F.FC1(F)C2CCC[C@@H]21.

What is the InChIKey of (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is GJJRBMHEMHDESL-UVFNPHMQSA-N. The full InChI is InChI=1S/C10H11F3N6.C6H8F2/c1-5-7(4-16-19-5)17-9-15-3-6(10(11,12)13)8(14-2)18-9;7-6(8)4-2-1-3-5(4)6/h3-4H,1-2H3,(H,16,19)(H2,14,15,17,18);4-5H,1-3H2/t;4-,5?/m.0/s1.

What are the key properties of (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

(5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 390.36 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6,6-difluorobicyclo[3.1.0]hexane;4-N-methyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 145419814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).