4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

C23H20FN5O — CID 24915957

IUPAC4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2cc(-c4ccccc4F)no2)C3)cc1
InChIInChI=1S/C23H20FN5O/c24-20-4-2-1-3-19(20)22-11-18(30-28-22)14-29-10-9-21-16(13-29)12-26-23(27-21)15-5-7-17(25)8-6-15/h1-8,11-12H,9-10,13-14,25H2
InChIKeyJRSXUPKONVUKEX-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.08
Rot. Bonds4

About 4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24915957) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
PubChem CID24915957
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2cc(-c4ccccc4F)no2)C3)cc1
InChIInChI=1S/C23H20FN5O/c24-20-4-2-1-3-19(20)22-11-18(30-28-22)14-29-10-9-21-16(13-29)12-26-23(27-21)15-5-7-17(25)8-6-15/h1-8,11-12H,9-10,13-14,25H2
InChIKeyJRSXUPKONVUKEX-UHFFFAOYSA-N
XLogP4.08
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-(2-fluorophenyl)-1,2-oxazole
CID 24915956
5-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-(3-fluorophenyl)-1,2-oxazole
CID 24915939
4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928413
4-[6-[(5-methyl-1,2-oxazol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24916062
6-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914182
[5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-yl]methanol
CID 24908652
4-[6-[(5-fluoro-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24917174
4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909993
4-[6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24912555
4-[6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24910665
4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24912093
4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24910833

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24915957) is 4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CCN(Cc2cc(-c4ccccc4F)no2)C3)cc1.
What is the InChIKey of 4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The InChIKey is JRSXUPKONVUKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c24-20-4-2-1-3-19(20)22-11-18(30-28-22)14-29-10-9-21-16(13-29)12-26-23(27-21)15-5-7-17(25)8-6-15/h1-8,11-12H,9-10,13-14,25H2.
What are the key properties of 4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 401.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24915957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).