4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine

C18H13F3N4 — CID 25216474

IUPAC4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine
SMILESNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)-c1ccccc1C2
InChIInChI=1S/C18H13F3N4/c19-18(20,21)11-5-7-12(8-6-11)23-16-15-13-4-2-1-3-10(13)9-14(15)24-17(22)25-16/h1-8H,9H2,(H3,22,23,24,25)
InChIKeyLREDHDABOIKCQR-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.39
Rot. Bonds2

About 4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine

4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine (PubChem CID 25216474) has the molecular formula C18H13F3N4 and a molecular weight of 342.32 g/mol. Its IUPAC name is 4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine
PubChem CID25216474
Molecular FormulaC18H13F3N4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Name4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine
SMILESNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)-c1ccccc1C2
InChIInChI=1S/C18H13F3N4/c19-18(20,21)11-5-7-12(8-6-11)23-16-15-13-4-2-1-3-10(13)9-14(15)24-17(22)25-16/h1-8H,9H2,(H3,22,23,24,25)
InChIKeyLREDHDABOIKCQR-UHFFFAOYSA-N
XLogP4.39
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine (CID 25216474) is 4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine is Nc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)-c1ccccc1C2.
What is the InChIKey of 4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine?
The InChIKey is LREDHDABOIKCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4/c19-18(20,21)11-5-7-12(8-6-11)23-16-15-13-4-2-1-3-10(13)9-14(15)24-17(22)25-16/h1-8H,9H2,(H3,22,23,24,25).
What are the key properties of 4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine?
4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine has a molecular weight of 342.32 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 25216474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).