acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine

C27H24Cl2F2N4O3 — CID 24873154

IUPACacetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine
SMILESCC(=O)O.COc1ccc(C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1
InChIInChI=1S/C25H20Cl2F2N4O.C2H4O2/c1-34-21-7-5-17(6-8-21)25(22-31-13-24(28,29)14-33(22)23(30)32-25)18-4-2-3-15(9-18)16-10-19(26)12-20(27)11-16;1-2(3)4/h2-12H,13-14H2,1H3,(H2,30,32);1H3,(H,3,4)
InChIKeyCLWLVBNGIKVBNJ-UHFFFAOYSA-N
MW561.42 g/mol
LogP5.68
Rot. Bonds4

About acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine

acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine (PubChem CID 24873154) has the molecular formula C27H24Cl2F2N4O3 and a molecular weight of 561.42 g/mol. Its IUPAC name is acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine.

Molecular Properties

Compound Nameacetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine
PubChem CID24873154
Molecular FormulaC27H24Cl2F2N4O3
Molecular Weight561.42 g/mol
Exact Mass560.12
IUPAC Nameacetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine
SMILESCC(=O)O.COc1ccc(C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1
InChIInChI=1S/C25H20Cl2F2N4O.C2H4O2/c1-34-21-7-5-17(6-8-21)25(22-31-13-24(28,29)14-33(22)23(30)32-25)18-4-2-3-15(9-18)16-10-19(26)12-20(27)11-16;1-2(3)4/h2-12H,13-14H2,1H3,(H2,30,32);1H3,(H,3,4)
InChIKeyCLWLVBNGIKVBNJ-UHFFFAOYSA-N
XLogP5.68
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.42
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?
The IUPAC name of acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine (CID 24873154) is acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine.
What is the SMILES notation for acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?
The canonical SMILES for acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine is CC(=O)O.COc1ccc(C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1.
What is the InChIKey of acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?
The InChIKey is CLWLVBNGIKVBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F2N4O.C2H4O2/c1-34-21-7-5-17(6-8-21)25(22-31-13-24(28,29)14-33(22)23(30)32-25)18-4-2-3-15(9-18)16-10-19(26)12-20(27)11-16;1-2(3)4/h2-12H,13-14H2,1H3,(H2,30,32);1H3,(H,3,4).
What are the key properties of acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?
acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine has a molecular weight of 561.42 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;8-[3-(3,5-dichlorophenyl)phenyl]-3,3-difluoro-8-(4-methoxyphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine is sourced from PubChem (CID 24873154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).