2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C21H19F3N4O2 — CID 145025616

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=CC1=C(C=C)CC(Nc2nc(Nc3ccc4c(c3)OCO4)ncc2C(F)(F)F)C1
InChIInChI=1S/C21H19F3N4O2/c1-3-12-7-15(8-13(12)4-2)26-19-16(21(22,23)24)10-25-20(28-19)27-14-5-6-17-18(9-14)30-11-29-17/h3-6,9-10,15H,1-2,7-8,11H2,(H2,25,26,27,28)
InChIKeyADXRNHKHHHOMAD-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.21
Rot. Bonds6

About 2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 145025616) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID145025616
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=CC1=C(C=C)CC(Nc2nc(Nc3ccc4c(c3)OCO4)ncc2C(F)(F)F)C1
InChIInChI=1S/C21H19F3N4O2/c1-3-12-7-15(8-13(12)4-2)26-19-16(21(22,23)24)10-25-20(28-19)27-14-5-6-17-18(9-14)30-11-29-17/h3-6,9-10,15H,1-2,7-8,11H2,(H2,25,26,27,28)
InChIKeyADXRNHKHHHOMAD-UHFFFAOYSA-N
XLogP5.21
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 145025616) is 2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is C=CC1=C(C=C)CC(Nc2nc(Nc3ccc4c(c3)OCO4)ncc2C(F)(F)F)C1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ADXRNHKHHHOMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-3-12-7-15(8-13(12)4-2)26-19-16(21(22,23)24)10-25-20(28-19)27-14-5-6-17-18(9-14)30-11-29-17/h3-6,9-10,15H,1-2,7-8,11H2,(H2,25,26,27,28).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 416.40 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 145025616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).