5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one

C28H36ClF3N8O4 — CID 178006936

IUPAC5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one
SMILESC.CC1(Nc2ncc(C(F)(F)F)c(Nc3cnn(CC4CCCO4)c(=O)c3)n2)CC1.O=c1cc(Cl)cnn1CC1CCCO1
InChIInChI=1S/C18H21F3N6O2.C9H11ClN2O2.CH4/c1-17(4-5-17)26-16-22-9-13(18(19,20)21)15(25-16)24-11-7-14(28)27(23-8-11)10-12-3-2-6-29-12;10-7-4-9(13)12(11-5-7)6-8-2-1-3-14-8;/h7-9,12H,2-6,10H2,1H3,(H2,22,24,25,26);4-5,8H,1-3,6H2;1H4
InChIKeyYDZNVWKNHBZXHH-UHFFFAOYSA-N
MW641.10 g/mol
LogP4.65
Rot. Bonds8

About 5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one

5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one (PubChem CID 178006936) has the molecular formula C28H36ClF3N8O4 and a molecular weight of 641.10 g/mol. Its IUPAC name is 5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one
PubChem CID178006936
Molecular FormulaC28H36ClF3N8O4
Molecular Weight641.10 g/mol
Exact Mass640.25
IUPAC Name5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one
SMILESC.CC1(Nc2ncc(C(F)(F)F)c(Nc3cnn(CC4CCCO4)c(=O)c3)n2)CC1.O=c1cc(Cl)cnn1CC1CCCO1
InChIInChI=1S/C18H21F3N6O2.C9H11ClN2O2.CH4/c1-17(4-5-17)26-16-22-9-13(18(19,20)21)15(25-16)24-11-7-14(28)27(23-8-11)10-12-3-2-6-29-12;10-7-4-9(13)12(11-5-7)6-8-2-1-3-14-8;/h7-9,12H,2-6,10H2,1H3,(H2,22,24,25,26);4-5,8H,1-3,6H2;1H4
InChIKeyYDZNVWKNHBZXHH-UHFFFAOYSA-N
XLogP4.65
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.10
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one?
The IUPAC name of 5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one (CID 178006936) is 5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one is C.CC1(Nc2ncc(C(F)(F)F)c(Nc3cnn(CC4CCCO4)c(=O)c3)n2)CC1.O=c1cc(Cl)cnn1CC1CCCO1.
What is the InChIKey of 5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one?
The InChIKey is YDZNVWKNHBZXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2.C9H11ClN2O2.CH4/c1-17(4-5-17)26-16-22-9-13(18(19,20)21)15(25-16)24-11-7-14(28)27(23-8-11)10-12-3-2-6-29-12;10-7-4-9(13)12(11-5-7)6-8-2-1-3-14-8;/h7-9,12H,2-6,10H2,1H3,(H2,22,24,25,26);4-5,8H,1-3,6H2;1H4.
What are the key properties of 5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one?
5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one has a molecular weight of 641.10 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one is sourced from PubChem (CID 178006936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).