N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide

C14H13F3N6 — CID 143002485

IUPACN-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide
SMILESC/N=C/N=C(\N)Nc1ccnc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H13F3N6/c1-19-8-21-13(18)23-11-6-7-20-12(22-11)9-4-2-3-5-10(9)14(15,16)17/h2-8H,1H3,(H3,18,19,20,21,22,23)
InChIKeyWOMJUIJPTYIPSQ-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.55
Rot. Bonds3

About N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide

N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide (PubChem CID 143002485) has the molecular formula C14H13F3N6 and a molecular weight of 322.29 g/mol. Its IUPAC name is N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide
PubChem CID143002485
Molecular FormulaC14H13F3N6
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC NameN-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide
SMILESC/N=C/N=C(\N)Nc1ccnc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H13F3N6/c1-19-8-21-13(18)23-11-6-7-20-12(22-11)9-4-2-3-5-10(9)14(15,16)17/h2-8H,1H3,(H3,18,19,20,21,22,23)
InChIKeyWOMJUIJPTYIPSQ-UHFFFAOYSA-N
XLogP2.55
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,4-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 174722117
[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]methanamine
CID 46785114
N-(2-phenylpyrimidin-4-yl)-2-(trifluoromethyl)benzamide
CID 71848765
N-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 74244795
4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
CID 11493928
2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
CID 71548706
2-methyl-N-[4-(2-methylpropanoylamino)-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]propanamide
CID 2730673
5-methyl-2,4-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 174722143
2-[2-(trifluoromethyl)phenyl]quinazoline
CID 67571901
1-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 74234331
3-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazole
CID 22365979
4-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxamide
CID 166325517

Frequently Asked Questions

What is the IUPAC name of N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide?
The IUPAC name of N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide (CID 143002485) is N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide.
What is the SMILES notation for N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide?
The canonical SMILES for N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide is C/N=C/N=C(\N)Nc1ccnc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide?
The InChIKey is WOMJUIJPTYIPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6/c1-19-8-21-13(18)23-11-6-7-20-12(22-11)9-4-2-3-5-10(9)14(15,16)17/h2-8H,1H3,(H3,18,19,20,21,22,23).
What are the key properties of N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide?
N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide has a molecular weight of 322.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methylidene]-N'-methylmethanimidamide is sourced from PubChem (CID 143002485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).