methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate

C26H25ClN6O5 — CID 134823260

IUPACmethyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate
SMILESCCC(=O)NC1CN=C(Nc2ccc(Oc3ccc(C(=O)OC)nn3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H25ClN6O5/c1-3-22(34)30-21-14-28-26(33(24(21)35)15-16-4-6-17(27)7-5-16)29-18-8-10-19(11-9-18)38-23-13-12-20(31-32-23)25(36)37-2/h4-13,21H,3,14-15H2,1-2H3,(H,28,29)(H,30,34)
InChIKeyKWUNURHMZWKRMK-UHFFFAOYSA-N
MW536.98 g/mol
LogP3.41
Rot. Bonds8

About methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate

methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate (PubChem CID 134823260) has the molecular formula C26H25ClN6O5 and a molecular weight of 536.98 g/mol. Its IUPAC name is methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate
PubChem CID134823260
Molecular FormulaC26H25ClN6O5
Molecular Weight536.98 g/mol
Exact Mass536.16
IUPAC Namemethyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate
SMILESCCC(=O)NC1CN=C(Nc2ccc(Oc3ccc(C(=O)OC)nn3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H25ClN6O5/c1-3-22(34)30-21-14-28-26(33(24(21)35)15-16-4-6-17(27)7-5-16)29-18-8-10-19(11-9-18)38-23-13-12-20(31-32-23)25(36)37-2/h4-13,21H,3,14-15H2,1-2H3,(H,28,29)(H,30,34)
InChIKeyKWUNURHMZWKRMK-UHFFFAOYSA-N
XLogP3.41
TPSA135.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.98
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate (CID 134823260) is methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate is CCC(=O)NC1CN=C(Nc2ccc(Oc3ccc(C(=O)OC)nn3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate?
The InChIKey is KWUNURHMZWKRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O5/c1-3-22(34)30-21-14-28-26(33(24(21)35)15-16-4-6-17(27)7-5-16)29-18-8-10-19(11-9-18)38-23-13-12-20(31-32-23)25(36)37-2/h4-13,21H,3,14-15H2,1-2H3,(H,28,29)(H,30,34).
What are the key properties of methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate?
methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate has a molecular weight of 536.98 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate is sourced from PubChem (CID 134823260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).