1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

C28H26N4O2 — CID 164856141

IUPAC1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#CCNCc2ccccc2)cc1
InChIInChI=1S/C28H26N4O2/c1-22-17-26(34-21-27-30-15-6-16-31-27)18-28(33)32(22)20-25-12-10-23(11-13-25)9-5-14-29-19-24-7-3-2-4-8-24/h2-4,6-8,10-13,15-18,29H,14,19-21H2,1H3
InChIKeyMSZVCTOHOMCERI-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.72
Rot. Bonds8

About 1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (PubChem CID 164856141) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
PubChem CID164856141
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#CCNCc2ccccc2)cc1
InChIInChI=1S/C28H26N4O2/c1-22-17-26(34-21-27-30-15-6-16-31-27)18-28(33)32(22)20-25-12-10-23(11-13-25)9-5-14-29-19-24-7-3-2-4-8-24/h2-4,6-8,10-13,15-18,29H,14,19-21H2,1H3
InChIKeyMSZVCTOHOMCERI-UHFFFAOYSA-N
XLogP3.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66634840
N-[1-[4-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635013
N-(1-(4-((2-((2-Methoxyethyl)(methyl)amino)pyrimidin-5-yl)ethynyl)phenyl)propan-2-yl)acetamide
CID 66614556
N-(1-(4-((2-((2-Methoxyethyl)(methyl)amino)pyrimidin-4-yl)ethynyl)phenyl)propan-2-yl)acetamide
CID 66614562
N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635502
1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164855993
1-[1-[4-(2-Cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856101
1-[(1S)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856121
1-[1-[4-(2-Cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856404
1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856163
1-[[5-(2-Cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856254
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one
CID 164856255

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (CID 164856141) is 1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#CCNCc2ccccc2)cc1.
What is the InChIKey of 1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The InChIKey is MSZVCTOHOMCERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-22-17-26(34-21-27-30-15-6-16-31-27)18-28(33)32(22)20-25-12-10-23(11-13-25)9-5-14-29-19-24-7-3-2-4-8-24/h2-4,6-8,10-13,15-18,29H,14,19-21H2,1H3.
What are the key properties of 1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one has a molecular weight of 450.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).