N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C26H22ClN3O5 — CID 45173935

IUPACN-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cnc4ccccn4c2=O)O3)c1
InChIInChI=1S/C26H22ClN3O5/c1-33-17-6-7-22(34-2)19(12-17)15-9-16-10-18(35-24(16)21(27)11-15)13-29-25(31)20-14-28-23-5-3-4-8-30(23)26(20)32/h3-9,11-12,14,18H,10,13H2,1-2H3,(H,29,31)
InChIKeyIWONVXIUEJVNKH-UHFFFAOYSA-N
MW491.93 g/mol
LogP3.77
Rot. Bonds6

About N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 45173935) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID45173935
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC NameN-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cnc4ccccn4c2=O)O3)c1
InChIInChI=1S/C26H22ClN3O5/c1-33-17-6-7-22(34-2)19(12-17)15-9-16-10-18(35-24(16)21(27)11-15)13-29-25(31)20-14-28-23-5-3-4-8-30(23)26(20)32/h3-9,11-12,14,18H,10,13H2,1-2H3,(H,29,31)
InChIKeyIWONVXIUEJVNKH-UHFFFAOYSA-N
XLogP3.77
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 45236483
N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 26346602
N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 26346604
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 45210934
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 45221099
N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 26345422
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 45209844
2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26350428
N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 45215564
(3R)-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-3-carboxamide
CID 26348603
(E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 45179550
(3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
CID 42326405

Frequently Asked Questions

What is the IUPAC name of N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 45173935) is N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is COc1ccc(OC)c(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cnc4ccccn4c2=O)O3)c1.
What is the InChIKey of N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is IWONVXIUEJVNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-33-17-6-7-22(34-2)19(12-17)15-9-16-10-18(35-24(16)21(27)11-15)13-29-25(31)20-14-28-23-5-3-4-8-30(23)26(20)32/h3-9,11-12,14,18H,10,13H2,1-2H3,(H,29,31).
What are the key properties of N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 491.93 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 45173935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).