8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one

C22H25F3N6O4 — CID 57399826

IUPAC8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one
SMILESCOc1ccc(-c2cc3c(nn2)c(NC2CCC(O)CC2)nc(=O)n3CCOCC(F)(F)F)cn1
InChIInChI=1S/C22H25F3N6O4/c1-34-18-7-2-13(11-26-18)16-10-17-19(30-29-16)20(27-14-3-5-15(32)6-4-14)28-21(33)31(17)8-9-35-12-22(23,24)25/h2,7,10-11,14-15,32H,3-6,8-9,12H2,1H3,(H,27,28,33)
InChIKeyAJNYXAIQQHFCIM-UHFFFAOYSA-N
MW494.47 g/mol
LogP2.55
Rot. Bonds8

About 8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one

8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one (PubChem CID 57399826) has the molecular formula C22H25F3N6O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is 8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one.

Molecular Properties

Compound Name8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one
PubChem CID57399826
Molecular FormulaC22H25F3N6O4
Molecular Weight494.47 g/mol
Exact Mass494.19
IUPAC Name8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one
SMILESCOc1ccc(-c2cc3c(nn2)c(NC2CCC(O)CC2)nc(=O)n3CCOCC(F)(F)F)cn1
InChIInChI=1S/C22H25F3N6O4/c1-34-18-7-2-13(11-26-18)16-10-17-19(30-29-16)20(27-14-3-5-15(32)6-4-14)28-21(33)31(17)8-9-35-12-22(23,24)25/h2,7,10-11,14-15,32H,3-6,8-9,12H2,1H3,(H,27,28,33)
InChIKeyAJNYXAIQQHFCIM-UHFFFAOYSA-N
XLogP2.55
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one?
The IUPAC name of 8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one (CID 57399826) is 8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one.
What is the SMILES notation for 8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one?
The canonical SMILES for 8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one is COc1ccc(-c2cc3c(nn2)c(NC2CCC(O)CC2)nc(=O)n3CCOCC(F)(F)F)cn1.
What is the InChIKey of 8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one?
The InChIKey is AJNYXAIQQHFCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O4/c1-34-18-7-2-13(11-26-18)16-10-17-19(30-29-16)20(27-14-3-5-15(32)6-4-14)28-21(33)31(17)8-9-35-12-22(23,24)25/h2,7,10-11,14-15,32H,3-6,8-9,12H2,1H3,(H,27,28,33).
What are the key properties of 8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one?
8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one has a molecular weight of 494.47 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-hydroxycyclohexyl)amino]-3-(6-methoxy-3-pyridinyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-6-one is sourced from PubChem (CID 57399826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).