N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide

C18H17ClF6N4O — CID 58874133

About N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide

N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide (PubChem CID 58874133) has the molecular formula C18H17ClF6N4O and a molecular weight of 454.80 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide
• PubChem CID: 58874133
• Molecular Formula: C18H17ClF6N4O
• Molecular Weight: 454.80 g/mol
• Exact Mass: 454.10
• IUPAC Name: N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide
• SMILES: C[C@H](Nc1nc(C(=O)NC(C)(C)C)nc(Cl)c1-c1c(F)cc(F)cc1F)C(F)(F)F
• InChI: InChI=1S/C18H17ClF6N4O/c1-7(18(23,24)25)26-14-12(11-9(21)5-8(20)6-10(11)22)13(19)27-15(28-14)16(30)29-17(2,3)4/h5-7H,1-4H3,(H,29,30)(H,26,27,28)/t7-/m0/s1
• InChIKey: RQZJXNIIQDILCQ-ZETCQYMHSA-N
• XLogP: 5.11
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.80
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?

The IUPAC name of N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide (CID 58874133) is N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide.

What is the SMILES notation for N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?

The canonical SMILES for N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide is C[C@H](Nc1nc(C(=O)NC(C)(C)C)nc(Cl)c1-c1c(F)cc(F)cc1F)C(F)(F)F.

What is the InChIKey of N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?

The InChIKey is RQZJXNIIQDILCQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C18H17ClF6N4O/c1-7(18(23,24)25)26-14-12(11-9(21)5-8(20)6-10(11)22)13(19)27-15(28-14)16(30)29-17(2,3)4/h5-7H,1-4H3,(H,29,30)(H,26,27,28)/t7-/m0/s1.

What are the key properties of N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?

N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide has a molecular weight of 454.80 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide is sourced from PubChem (CID 58874133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).