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

C19H15F3N4O2 — CID 112860419

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESFC(F)(F)c1ccccc1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)13-3-1-2-4-14(13)26-18-8-17(24-10-25-18)23-9-12-5-6-15-16(7-12)28-11-27-15/h1-8,10H,9,11H2,(H2,23,24,25,26)
InChIKeyURDHBWWNDJKOLC-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.58
Rot. Bonds5

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

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 112860419) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID112860419
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESFC(F)(F)c1ccccc1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)13-3-1-2-4-14(13)26-18-8-17(24-10-25-18)23-9-12-5-6-15-16(7-12)28-11-27-15/h1-8,10H,9,11H2,(H2,23,24,25,26)
InChIKeyURDHBWWNDJKOLC-UHFFFAOYSA-N
XLogP4.58
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112860414
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 3769404
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
CID 112860401
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(trifluoromethyl)anilino]acetamide
CID 108998849
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
6-N-propyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80736803
6-N-(1,3-benzodioxol-5-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542032
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
CID 112856206

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 112860419) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is FC(F)(F)c1ccccc1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is URDHBWWNDJKOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c20-19(21,22)13-3-1-2-4-14(13)26-18-8-17(24-10-25-18)23-9-12-5-6-15-16(7-12)28-11-27-15/h1-8,10H,9,11H2,(H2,23,24,25,26).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 388.35 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112860419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).