2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one

C24H22ClN5O2 — CID 67952715

IUPAC2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1cc(Oc2ccc(CCNc3ncc(Cc4ccnnc4)c(=O)[nH]3)cc2)ccc1Cl
InChIInChI=1S/C24H22ClN5O2/c1-16-12-21(6-7-22(16)25)32-20-4-2-17(3-5-20)8-10-26-24-27-15-19(23(31)30-24)13-18-9-11-28-29-14-18/h2-7,9,11-12,14-15H,8,10,13H2,1H3,(H2,26,27,30,31)
InChIKeySWPQOIHULOCFIC-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.56
Rot. Bonds8

About 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one

2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 67952715) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one
PubChem CID67952715
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1cc(Oc2ccc(CCNc3ncc(Cc4ccnnc4)c(=O)[nH]3)cc2)ccc1Cl
InChIInChI=1S/C24H22ClN5O2/c1-16-12-21(6-7-22(16)25)32-20-4-2-17(3-5-20)8-10-26-24-27-15-19(23(31)30-24)13-18-9-11-28-29-14-18/h2-7,9,11-12,14-15H,8,10,13H2,1H3,(H2,26,27,30,31)
InChIKeySWPQOIHULOCFIC-UHFFFAOYSA-N
XLogP4.56
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 67952712
2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952709
2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
CID 67952600
2-(3-aminopropylamino)-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 14397373
2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951564
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952495
5-[(4-methoxyphenyl)methyl]-2-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 12951597
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67776328
5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one
CID 54139818
2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
CID 148545168
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22680608
2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951561

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one (CID 67952715) is 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one is Cc1cc(Oc2ccc(CCNc3ncc(Cc4ccnnc4)c(=O)[nH]3)cc2)ccc1Cl.
What is the InChIKey of 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is SWPQOIHULOCFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-16-12-21(6-7-22(16)25)32-20-4-2-17(3-5-20)8-10-26-24-27-15-19(23(31)30-24)13-18-9-11-28-29-14-18/h2-7,9,11-12,14-15H,8,10,13H2,1H3,(H2,26,27,30,31).
What are the key properties of 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one?
2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 447.93 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 67952715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).