N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane

C21H22F2N6S — CID 145146917

About N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane

N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane (PubChem CID 145146917) has the molecular formula C21H22F2N6S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane.

Molecular Properties

• Compound Name: N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane
• PubChem CID: 145146917
• Molecular Formula: C21H22F2N6S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.16
• IUPAC Name: N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane
• SMILES: CC.CCn1nc(-c2nccs2)cc1-c1cnc(NCc2c(F)cccc2F)nc1
• InChI: InChI=1S/C19H16F2N6S.C2H6/c1-2-27-17(8-16(26-27)18-22-6-7-28-18)12-9-23-19(24-10-12)25-11-13-14(20)4-3-5-15(13)21;1-2/h3-10H,2,11H2,1H3,(H,23,24,25);1-2H3
• InChIKey: PXANQSGYZXVRMD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane?

The IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane (CID 145146917) is N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane.

What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane?

The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane is CC.CCn1nc(-c2nccs2)cc1-c1cnc(NCc2c(F)cccc2F)nc1.

What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane?

The InChIKey is PXANQSGYZXVRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6S.C2H6/c1-2-27-17(8-16(26-27)18-22-6-7-28-18)12-9-23-19(24-10-12)25-11-13-14(20)4-3-5-15(13)21;1-2/h3-10H,2,11H2,1H3,(H,23,24,25);1-2H3.

What are the key properties of N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane?

N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane has a molecular weight of 428.51 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-difluorophenyl)methyl]-5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]pyrimidin-2-amine;ethane is sourced from PubChem (CID 145146917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).