5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole

C21H17ClN4OS — CID 24915247

IUPAC5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole
SMILESClc1ccc(-c2cc(CN3CCc4nc(-c5cccs5)ncc4C3)no2)cc1
InChIInChI=1S/C21H17ClN4OS/c22-16-5-3-14(4-6-16)19-10-17(25-27-19)13-26-8-7-18-15(12-26)11-23-21(24-18)20-2-1-9-28-20/h1-6,9-11H,7-8,12-13H2
InChIKeyNZXIGYNQWBSGRK-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.07
Rot. Bonds4

About 5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole

5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole (PubChem CID 24915247) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole
PubChem CID24915247
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole
SMILESClc1ccc(-c2cc(CN3CCc4nc(-c5cccs5)ncc4C3)no2)cc1
InChIInChI=1S/C21H17ClN4OS/c22-16-5-3-14(4-6-16)19-10-17(25-27-19)13-26-8-7-18-15(12-26)11-23-21(24-18)20-2-1-9-28-20/h1-6,9-11H,7-8,12-13H2
InChIKeyNZXIGYNQWBSGRK-UHFFFAOYSA-N
XLogP5.07
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole?
The IUPAC name of 5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole (CID 24915247) is 5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole is Clc1ccc(-c2cc(CN3CCc4nc(-c5cccs5)ncc4C3)no2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole?
The InChIKey is NZXIGYNQWBSGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c22-16-5-3-14(4-6-16)19-10-17(25-27-19)13-26-8-7-18-15(12-26)11-23-21(24-18)20-2-1-9-28-20/h1-6,9-11H,7-8,12-13H2.
What are the key properties of 5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole?
5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole has a molecular weight of 408.91 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 24915247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).