4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile

C24H20F3N5O2 — CID 67153166

IUPAC4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)NN(CC2CC2)C3)cc1
InChIInChI=1S/C24H20F3N5O2/c25-24(26,27)17-2-1-3-18(10-17)32-19-13-31(12-15-4-5-15)30-22(33)20(19)21(29-23(32)34)16-8-6-14(11-28)7-9-16/h1-3,6-10,15,21H,4-5,12-13H2,(H,29,34)(H,30,33)
InChIKeyQXNSWSOUVNSQHX-UHFFFAOYSA-N
MW467.45 g/mol
LogP3.86
Rot. Bonds4

About 4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile

4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile (PubChem CID 67153166) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile
PubChem CID67153166
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)NN(CC2CC2)C3)cc1
InChIInChI=1S/C24H20F3N5O2/c25-24(26,27)17-2-1-3-18(10-17)32-19-13-31(12-15-4-5-15)30-22(33)20(19)21(29-23(32)34)16-8-6-14(11-28)7-9-16/h1-3,6-10,15,21H,4-5,12-13H2,(H,29,34)(H,30,33)
InChIKeyQXNSWSOUVNSQHX-UHFFFAOYSA-N
XLogP3.86
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile?
The IUPAC name of 4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile (CID 67153166) is 4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile is N#Cc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)NN(CC2CC2)C3)cc1.
What is the InChIKey of 4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile?
The InChIKey is QXNSWSOUVNSQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c25-24(26,27)17-2-1-3-18(10-17)32-19-13-31(12-15-4-5-15)30-22(33)20(19)21(29-23(32)34)16-8-6-14(11-28)7-9-16/h1-3,6-10,15,21H,4-5,12-13H2,(H,29,34)(H,30,33).
What are the key properties of 4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile?
4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile has a molecular weight of 467.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 67153166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).