2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one

C25H24ClN5O3 — CID 67952709

IUPAC2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ncc(Cc2cnc(NCCc3ccc(Oc4ccc(C)c(Cl)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C25H24ClN5O3/c1-16-3-6-21(12-22(16)26)34-20-7-4-17(5-8-20)9-10-27-24-28-15-19(23(32)31-24)11-18-13-29-25(33-2)30-14-18/h3-8,12-15H,9-11H2,1-2H3,(H2,27,28,31,32)
InChIKeySBFNZYJKARWSRB-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.57
Rot. Bonds9

About 2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one

2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 67952709) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
PubChem CID67952709
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ncc(Cc2cnc(NCCc3ccc(Oc4ccc(C)c(Cl)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C25H24ClN5O3/c1-16-3-6-21(12-22(16)26)34-20-7-4-17(5-8-20)9-10-27-24-28-15-19(23(32)31-24)11-18-13-29-25(33-2)30-14-18/h3-8,12-15H,9-11H2,1-2H3,(H2,27,28,31,32)
InChIKeySBFNZYJKARWSRB-UHFFFAOYSA-N
XLogP4.57
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one
CID 67952715
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67776328
2-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951564
2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 159864878
3-[2-(4-chlorophenyl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683773
3-[2-(4-methoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
CID 135476904
2-(3-aminopropylamino)-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 14397373
2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
CID 67952600
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-[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-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one (CID 67952709) is 2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one is COc1ncc(Cc2cnc(NCCc3ccc(Oc4ccc(C)c(Cl)c4)cc3)[nH]c2=O)cn1.
What is the InChIKey of 2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is SBFNZYJKARWSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-16-3-6-21(12-22(16)26)34-20-7-4-17(5-8-20)9-10-27-24-28-15-19(23(32)31-24)11-18-13-29-25(33-2)30-14-18/h3-8,12-15H,9-11H2,1-2H3,(H2,27,28,31,32).
What are the key properties of 2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 477.95 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67952709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).