N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine

C12H7ClF3N3O2 — CID 106766946

IUPACN-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nc(Cl)cc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H7ClF3N3O2/c13-9-4-10(19-11(18-9)12(14,15)16)17-6-1-2-7-8(3-6)21-5-20-7/h1-4H,5H2,(H,17,18,19)
InChIKeyVATZZFYVNWOECX-UHFFFAOYSA-N
MW317.65 g/mol
LogP3.62
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106766946) has the molecular formula C12H7ClF3N3O2 and a molecular weight of 317.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106766946
Molecular FormulaC12H7ClF3N3O2
Molecular Weight317.65 g/mol
Exact Mass317.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nc(Cl)cc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H7ClF3N3O2/c13-9-4-10(19-11(18-9)12(14,15)16)17-6-1-2-7-8(3-6)21-5-20-7/h1-4H,5H2,(H,17,18,19)
InChIKeyVATZZFYVNWOECX-UHFFFAOYSA-N
XLogP3.62
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine
CID 60727029
6-chloro-2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
CID 80945775
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine
CID 21003314
4-N-(1,3-benzodioxol-5-yl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80759901
6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
CID 112875985
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932015
6-chloro-N-(5-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767179
N-(1,3-benzodioxol-5-yl)-6-hydrazinylpyridin-2-amine
CID 80920460
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 60727080
2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 83077583
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine (CID 106766946) is N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1nc(Cl)cc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is VATZZFYVNWOECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O2/c13-9-4-10(19-11(18-9)12(14,15)16)17-6-1-2-7-8(3-6)21-5-20-7/h1-4H,5H2,(H,17,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 317.65 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106766946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).