6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine

C12H6ClF5N4 — CID 2842018

IUPAC6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine
SMILESCc1nc(Cl)cc(NN=Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C12H6ClF5N4/c1-4-20-6(13)2-7(21-4)22-19-3-5-8(14)10(16)12(18)11(17)9(5)15/h2-3H,1H3,(H,20,21,22)
InChIKeyFCPBAZGRSDIGIQ-UHFFFAOYSA-N
MW336.65 g/mol
LogP3.58
Rot. Bonds3

About 6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine

6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine (PubChem CID 2842018) has the molecular formula C12H6ClF5N4 and a molecular weight of 336.65 g/mol. Its IUPAC name is 6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine
PubChem CID2842018
Molecular FormulaC12H6ClF5N4
Molecular Weight336.65 g/mol
Exact Mass336.02
IUPAC Name6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine
SMILESCc1nc(Cl)cc(NN=Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C12H6ClF5N4/c1-4-20-6(13)2-7(21-4)22-19-3-5-8(14)10(16)12(18)11(17)9(5)15/h2-3H,1H3,(H,20,21,22)
InChIKeyFCPBAZGRSDIGIQ-UHFFFAOYSA-N
XLogP3.58
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-2-phenylpyrimidin-4-amine
CID 2842279
N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine
CID 2841999
6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
CID 137318867
6-chloro-N-[1-(4-fluorophenyl)ethylideneamino]-2-methylpyrimidin-4-amine
CID 2842007
2-[[(6-chloro-2-methylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 3099282
6-chloro-N-(2-fluoro-5-methylphenyl)-2-methylpyrimidin-4-amine
CID 62481306
N-(4-bromo-3-fluorophenyl)-6-chloro-2-methylpyrimidin-4-amine
CID 65436407
N-[(2-chlorophenyl)methylideneamino]-2-methyl-6-phenylpyrimidin-4-amine
CID 2841967
N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338887
6-chloro-2-methyl-N-propylpyrimidin-4-amine
CID 11074100
N-(4-tert-butyl-3-fluorophenyl)-6-chloro-2-methylpyrimidin-4-amine
CID 58896800
6-chloro-N-[1-[4-(dimethylamino)phenyl]ethylideneamino]-2-methylpyrimidin-4-amine
CID 72577519

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine (CID 2842018) is 6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine is Cc1nc(Cl)cc(NN=Cc2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of 6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine?
The InChIKey is FCPBAZGRSDIGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF5N4/c1-4-20-6(13)2-7(21-4)22-19-3-5-8(14)10(16)12(18)11(17)9(5)15/h2-3H,1H3,(H,20,21,22).
What are the key properties of 6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine?
6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine has a molecular weight of 336.65 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]pyrimidin-4-amine is sourced from PubChem (CID 2842018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).