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

C19H14F3N5O4 — CID 23481171

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc3c(c2)OCO3)ncnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3N5O4/c20-19(21,22)12-2-4-13(5-3-12)26-18-16(27(28)29)17(24-9-25-18)23-8-11-1-6-14-15(7-11)31-10-30-14/h1-7,9H,8,10H2,(H2,23,24,25,26)
InChIKeyYYRFXFRBGKWJLZ-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.49
Rot. Bonds6

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

6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 23481171) has the molecular formula C19H14F3N5O4 and a molecular weight of 433.35 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID23481171
Molecular FormulaC19H14F3N5O4
Molecular Weight433.35 g/mol
Exact Mass433.10
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc3c(c2)OCO3)ncnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3N5O4/c20-19(21,22)12-2-4-13(5-3-12)26-18-16(27(28)29)17(24-9-25-18)23-8-11-1-6-14-15(7-11)31-10-30-14/h1-7,9H,8,10H2,(H2,23,24,25,26)
InChIKeyYYRFXFRBGKWJLZ-UHFFFAOYSA-N
XLogP4.49
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.49
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-ylmethyl)-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23481101
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22530601
5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481398
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-chloro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480994
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine
CID 23481183
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-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23481038
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
CID 23481020
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494621
N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23481124
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 23481171) is 6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2ccc3c(c2)OCO3)ncnc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is YYRFXFRBGKWJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O4/c20-19(21,22)12-2-4-13(5-3-12)26-18-16(27(28)29)17(24-9-25-18)23-8-11-1-6-14-15(7-11)31-10-30-14/h1-7,9H,8,10H2,(H2,23,24,25,26).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 433.35 g/mol, XLogP of 4.49, 6 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-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 23481171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).