4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one

C23H21F3N6O3 — CID 138585460

IUPAC4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCN(C)CCn1cncc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O
InChIInChI=1S/C23H21F3N6O3/c1-30(2)11-12-31-14-27-13-19(22(31)34)28-20-17-5-3-4-6-18(17)21(33)32(29-20)15-7-9-16(10-8-15)35-23(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,28,29)
InChIKeyLWMWPPVWZOXCPB-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.15
Rot. Bonds7

About 4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one

4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (PubChem CID 138585460) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
PubChem CID138585460
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCN(C)CCn1cncc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O
InChIInChI=1S/C23H21F3N6O3/c1-30(2)11-12-31-14-27-13-19(22(31)34)28-20-17-5-3-4-6-18(17)21(33)32(29-20)15-7-9-16(10-8-15)35-23(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,28,29)
InChIKeyLWMWPPVWZOXCPB-UHFFFAOYSA-N
XLogP3.15
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The IUPAC name of 4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (CID 138585460) is 4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is CN(C)CCn1cncc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O.
What is the InChIKey of 4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The InChIKey is LWMWPPVWZOXCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-30(2)11-12-31-14-27-13-19(22(31)34)28-20-17-5-3-4-6-18(17)21(33)32(29-20)15-7-9-16(10-8-15)35-23(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one has a molecular weight of 486.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 138585460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).