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

C14H9ClF6N4O — CID 11567488

IUPAC4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide
SMILESC[C@H](Nc1nc(C(N)=O)nc(Cl)c1-c1c(F)cc(F)cc1F)C(F)(F)F
InChIInChI=1S/C14H9ClF6N4O/c1-4(14(19,20)21)23-12-9(10(15)24-13(25-12)11(22)26)8-6(17)2-5(16)3-7(8)18/h2-4H,1H3,(H2,22,26)(H,23,24,25)/t4-/m0/s1
InChIKeyCXOZCAUZFGYNAO-BYPYZUCNSA-N
MW398.69 g/mol
LogP3.68
Rot. Bonds4

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

4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide (PubChem CID 11567488) has the molecular formula C14H9ClF6N4O and a molecular weight of 398.69 g/mol. Its IUPAC name is 4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide
PubChem CID11567488
Molecular FormulaC14H9ClF6N4O
Molecular Weight398.69 g/mol
Exact Mass398.04
IUPAC Name4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide
SMILESC[C@H](Nc1nc(C(N)=O)nc(Cl)c1-c1c(F)cc(F)cc1F)C(F)(F)F
InChIInChI=1S/C14H9ClF6N4O/c1-4(14(19,20)21)23-12-9(10(15)24-13(25-12)11(22)26)8-6(17)2-5(16)3-7(8)18/h2-4H,1H3,(H2,22,26)(H,23,24,25)/t4-/m0/s1
InChIKeyCXOZCAUZFGYNAO-BYPYZUCNSA-N
XLogP3.68
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?
The IUPAC name of 4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide (CID 11567488) is 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 4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?
The canonical SMILES for 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(N)=O)nc(Cl)c1-c1c(F)cc(F)cc1F)C(F)(F)F.
What is the InChIKey of 4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?
The InChIKey is CXOZCAUZFGYNAO-BYPYZUCNSA-N. The full InChI is InChI=1S/C14H9ClF6N4O/c1-4(14(19,20)21)23-12-9(10(15)24-13(25-12)11(22)26)8-6(17)2-5(16)3-7(8)18/h2-4H,1H3,(H2,22,26)(H,23,24,25)/t4-/m0/s1.
What are the key properties of 4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?
4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide has a molecular weight of 398.69 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide is sourced from PubChem (CID 11567488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).