6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide

C13H12ClF3N4O — CID 150212211

IUPAC6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1(C(N)=O)C=CC=CC1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N4O/c1-12(10(18)22)5-3-2-4-8(12)20-9-7(13(15,16)17)6-19-11(14)21-9/h2-6,8H,1H3,(H2,18,22)(H,19,20,21)
InChIKeyFRSRCJRJYKNPLN-UHFFFAOYSA-N
MW332.71 g/mol
LogP2.55
Rot. Bonds3

About 6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide

6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 150212211) has the molecular formula C13H12ClF3N4O and a molecular weight of 332.71 g/mol. Its IUPAC name is 6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID150212211
Molecular FormulaC13H12ClF3N4O
Molecular Weight332.71 g/mol
Exact Mass332.07
IUPAC Name6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1(C(N)=O)C=CC=CC1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N4O/c1-12(10(18)22)5-3-2-4-8(12)20-9-7(13(15,16)17)6-19-11(14)21-9/h2-6,8H,1H3,(H2,18,22)(H,19,20,21)
InChIKeyFRSRCJRJYKNPLN-UHFFFAOYSA-N
XLogP2.55
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide (CID 150212211) is 6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide is CC1(C(N)=O)C=CC=CC1Nc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of 6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is FRSRCJRJYKNPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O/c1-12(10(18)22)5-3-2-4-8(12)20-9-7(13(15,16)17)6-19-11(14)21-9/h2-6,8H,1H3,(H2,18,22)(H,19,20,21).
What are the key properties of 6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide?
6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 332.71 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 150212211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).