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

C26H25ClN4O2 — CID 67952712

IUPAC2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(NCCc3ccc(Oc4ccc(Cl)c(C)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C26H25ClN4O2/c1-17-13-23(9-10-24(17)27)33-22-7-5-19(6-8-22)11-12-28-26-30-16-21(25(32)31-26)14-20-4-3-18(2)29-15-20/h3-10,13,15-16H,11-12,14H2,1-2H3,(H2,28,30,31,32)
InChIKeyCHZLXTCJYIOLRN-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.47
Rot. Bonds8

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

2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (PubChem CID 67952712) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
PubChem CID67952712
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(NCCc3ccc(Oc4ccc(Cl)c(C)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C26H25ClN4O2/c1-17-13-23(9-10-24(17)27)33-22-7-5-19(6-8-22)11-12-28-26-30-16-21(25(32)31-26)14-20-4-3-18(2)29-15-20/h3-10,13,15-16H,11-12,14H2,1-2H3,(H2,28,30,31,32)
InChIKeyCHZLXTCJYIOLRN-UHFFFAOYSA-N
XLogP5.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (CID 67952712) is 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(NCCc3ccc(Oc4ccc(Cl)c(C)c4)cc3)[nH]c2=O)cn1.
What is the InChIKey of 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is CHZLXTCJYIOLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-17-13-23(9-10-24(17)27)33-22-7-5-19(6-8-22)11-12-28-26-30-16-21(25(32)31-26)14-20-4-3-18(2)29-15-20/h3-10,13,15-16H,11-12,14H2,1-2H3,(H2,28,30,31,32).
What are the key properties of 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 460.97 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67952712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).