2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine

C36H24F6N4 — CID 90295934

IUPAC2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-c2ccc3ccc4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(-c5nc(C)cc(C)n5)c5ccc2c3c45)n1
InChIInChI=1S/C36H24F6N4/c1-17-11-18(2)44-33(43-17)28-8-6-21-5-7-26-29(22-13-23(35(37,38)39)15-24(14-22)36(40,41)42)16-30(34-45-19(3)12-20(4)46-34)27-10-9-25(28)31(21)32(26)27/h5-16H,1-4H3
InChIKeyUIFBHKJXCHBFLW-UHFFFAOYSA-N
MW626.60 g/mol
LogP10.44
Rot. Bonds3

About 2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine

2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine (PubChem CID 90295934) has the molecular formula C36H24F6N4 and a molecular weight of 626.60 g/mol. Its IUPAC name is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine
PubChem CID90295934
Molecular FormulaC36H24F6N4
Molecular Weight626.60 g/mol
Exact Mass626.19
IUPAC Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-c2ccc3ccc4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(-c5nc(C)cc(C)n5)c5ccc2c3c45)n1
InChIInChI=1S/C36H24F6N4/c1-17-11-18(2)44-33(43-17)28-8-6-21-5-7-26-29(22-13-23(35(37,38)39)15-24(14-22)36(40,41)42)16-30(34-45-19(3)12-20(4)46-34)27-10-9-25(28)31(21)32(26)27/h5-16H,1-4H3
InChIKeyUIFBHKJXCHBFLW-UHFFFAOYSA-N
XLogP10.44
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-Fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine
CID 196968
4-(4-Methylpiperazin-1-yl)-6-naphthalen-2-ylpyrimidin-2-amine
CID 25129880
4-(4-Methyl-3-(trifluoromethyl)phenyl)-6-propylpyrimidine-2-carbonitrile
CID 49862471
2,4-Diphenylbenzo(h)quinazoline
CID 3466745
5-Methyl-7-naphthalen-1-ylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 91800808
4-Naphthalen-2-yl-6-phenylpyrimidin-2-amine
CID 144648669
4-(2-Amino-6-naphthalen-1-yl-pyrimidin-4-yl)-6-naphthalen-1-yl-pyrimidin-2-amine
CID 340795
2-Phenyl-4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazoline
CID 134146555
2-methyl-6-naphthalen-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
CID 127024617
RS-127445 Hydrochloride
CID 9905058
4-(2-Amino-6-naphthalen-2-yl-pyrimidin-4-yl)-6-naphthalen-2-yl-pyrimidin-2-amine
CID 340797
4-(4-Methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline
CID 3234337

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine (CID 90295934) is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(-c2ccc3ccc4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(-c5nc(C)cc(C)n5)c5ccc2c3c45)n1.
What is the InChIKey of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine?
The InChIKey is UIFBHKJXCHBFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F6N4/c1-17-11-18(2)44-33(43-17)28-8-6-21-5-7-26-29(22-13-23(35(37,38)39)15-24(14-22)36(40,41)42)16-30(34-45-19(3)12-20(4)46-34)27-10-9-25(28)31(21)32(26)27/h5-16H,1-4H3.
What are the key properties of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine?
2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine has a molecular weight of 626.60 g/mol, XLogP of 10.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-8-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 90295934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).