4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one

C23H22ClF2N5O3 — CID 146448000

IUPAC4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCc3c(ncnc3Oc3ccccc3C(F)F)C2)cnn1C1CCCCO1
InChIInChI=1S/C23H22ClF2N5O3/c24-20-17(11-29-31(23(20)32)19-7-3-4-10-33-19)30-9-8-14-16(12-30)27-13-28-22(14)34-18-6-2-1-5-15(18)21(25)26/h1-2,5-6,11,13,19,21H,3-4,7-10,12H2
InChIKeyAUIXKKKJRMGQGP-UHFFFAOYSA-N
MW489.91 g/mol
LogP4.68
Rot. Bonds5

About 4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 146448000) has the molecular formula C23H22ClF2N5O3 and a molecular weight of 489.91 g/mol. Its IUPAC name is 4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID146448000
Molecular FormulaC23H22ClF2N5O3
Molecular Weight489.91 g/mol
Exact Mass489.14
IUPAC Name4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCc3c(ncnc3Oc3ccccc3C(F)F)C2)cnn1C1CCCCO1
InChIInChI=1S/C23H22ClF2N5O3/c24-20-17(11-29-31(23(20)32)19-7-3-4-10-33-19)30-9-8-14-16(12-30)27-13-28-22(14)34-18-6-2-1-5-15(18)21(25)26/h1-2,5-6,11,13,19,21H,3-4,7-10,12H2
InChIKeyAUIXKKKJRMGQGP-UHFFFAOYSA-N
XLogP4.68
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 146448000) is 4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one is O=c1c(Cl)c(N2CCc3c(ncnc3Oc3ccccc3C(F)F)C2)cnn1C1CCCCO1.
What is the InChIKey of 4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is AUIXKKKJRMGQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O3/c24-20-17(11-29-31(23(20)32)19-7-3-4-10-33-19)30-9-8-14-16(12-30)27-13-28-22(14)34-18-6-2-1-5-15(18)21(25)26/h1-2,5-6,11,13,19,21H,3-4,7-10,12H2.
What are the key properties of 4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 489.91 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[2-(difluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 146448000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).