4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

C18H14F3N5O2 — CID 22542206

IUPAC4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(C(F)(F)F)cc2)ncnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)10-1-3-11(4-2-10)25-16-15(22)17(24-8-23-16)26-12-5-6-13-14(7-12)28-9-27-13/h1-8H,9,22H2,(H2,23,24,25,26)
InChIKeyCQTJADKSWSEOPS-UHFFFAOYSA-N
MW389.34 g/mol
LogP4.29
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (PubChem CID 22542206) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
PubChem CID22542206
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(C(F)(F)F)cc2)ncnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)10-1-3-11(4-2-10)25-16-15(22)17(24-8-23-16)26-12-5-6-13-14(7-12)28-9-27-13/h1-8H,9,22H2,(H2,23,24,25,26)
InChIKeyCQTJADKSWSEOPS-UHFFFAOYSA-N
XLogP4.29
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
6-N-(1,3-benzodioxol-5-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542032
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 22542049
4-N-(3,5-dimethylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541066
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22540413
4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542150
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542204
N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22542161
4-N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22542124

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (CID 22542206) is 4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(C(F)(F)F)cc2)ncnc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The InChIKey is CQTJADKSWSEOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c19-18(20,21)10-1-3-11(4-2-10)25-16-15(22)17(24-8-23-16)26-12-5-6-13-14(7-12)28-9-27-13/h1-8H,9,22H2,(H2,23,24,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine has a molecular weight of 389.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22542206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).