N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide

C13H11ClF3N5O — CID 3811772

IUPACN'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1
InChIInChI=1S/C13H11ClF3N5O/c1-21(2)7-19-10-3-4-22(12(23)20-10)11-9(14)5-8(6-18-11)13(15,16)17/h3-7H,1-2H3/b19-7+
InChIKeyRSNBZNAKLDLMAT-FBCYGCLPSA-N
MW345.71 g/mol
LogP2.52
Rot. Bonds3

About N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 3811772) has the molecular formula C13H11ClF3N5O and a molecular weight of 345.71 g/mol. Its IUPAC name is N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID3811772
Molecular FormulaC13H11ClF3N5O
Molecular Weight345.71 g/mol
Exact Mass345.06
IUPAC NameN'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1
InChIInChI=1S/C13H11ClF3N5O/c1-21(2)7-19-10-3-4-22(12(23)20-10)11-9(14)5-8(6-18-11)13(15,16)17/h3-7H,1-2H3/b19-7+
InChIKeyRSNBZNAKLDLMAT-FBCYGCLPSA-N
XLogP2.52
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 3811772) is N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1ccn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1.
What is the InChIKey of N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is RSNBZNAKLDLMAT-FBCYGCLPSA-N. The full InChI is InChI=1S/C13H11ClF3N5O/c1-21(2)7-19-10-3-4-22(12(23)20-10)11-9(14)5-8(6-18-11)13(15,16)17/h3-7H,1-2H3/b19-7+.
What are the key properties of N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 345.71 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 3811772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).