6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C18H12F3N5O4 — CID 23480532

IUPAC6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N5O4/c19-18(20,21)11-3-1-2-4-12(11)25-17-15(26(27)28)16(22-8-23-17)24-10-5-6-13-14(7-10)30-9-29-13/h1-8H,9H2,(H2,22,23,24,25)
InChIKeyHXOPTCOZHUSLSX-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.62
Rot. Bonds5

About 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 23480532) has the molecular formula C18H12F3N5O4 and a molecular weight of 419.32 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID23480532
Molecular FormulaC18H12F3N5O4
Molecular Weight419.32 g/mol
Exact Mass419.08
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N5O4/c19-18(20,21)11-3-1-2-4-12(11)25-17-15(26(27)28)16(22-8-23-17)24-10-5-6-13-14(7-10)30-9-29-13/h1-8H,9H2,(H2,22,23,24,25)
InChIKeyHXOPTCOZHUSLSX-UHFFFAOYSA-N
XLogP4.62
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-(1,3-benzodioxol-5-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542032
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23480603
4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530516
N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23480600
6-N-(1,3-benzodioxol-5-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23480601
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484181
6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23480612
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23478879
6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481171
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 23480532) is 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1ccccc1C(F)(F)F.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is HXOPTCOZHUSLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O4/c19-18(20,21)11-3-1-2-4-12(11)25-17-15(26(27)28)16(22-8-23-17)24-10-5-6-13-14(7-10)30-9-29-13/h1-8H,9H2,(H2,22,23,24,25).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 419.32 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 23480532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).