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

C23H21N5O — CID 24931133

IUPAC4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CN(Cc2cc(-c4ccccc4)on2)CC3)cc1
InChIInChI=1S/C23H21N5O/c24-19-8-6-17(7-9-19)23-25-13-18-10-11-28(15-21(18)26-23)14-20-12-22(29-27-20)16-4-2-1-3-5-16/h1-9,12-13H,10-11,14-15,24H2
InChIKeyVTCUKJOTYVTGRE-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.94
Rot. Bonds4

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

4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline (PubChem CID 24931133) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
PubChem CID24931133
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CN(Cc2cc(-c4ccccc4)on2)CC3)cc1
InChIInChI=1S/C23H21N5O/c24-19-8-6-17(7-9-19)23-25-13-18-10-11-28(15-21(18)26-23)14-20-12-22(29-27-20)16-4-2-1-3-5-16/h1-9,12-13H,10-11,14-15,24H2
InChIKeyVTCUKJOTYVTGRE-UHFFFAOYSA-N
XLogP3.94
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.94
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

3-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-5-phenyl-1,2-oxazole
CID 24916149
5-phenyl-3-[(2-propyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]-1,2-oxazole
CID 24931128
4-[6-[(5-methyl-1,2-oxazol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24916062
3-[(2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]-5-phenyl-1,2-oxazole
CID 24931129
3-[[2-(cyclopropylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-5-phenyl-1,2-oxazole
CID 24931142
4-[7-[(6-methyl-2-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24931259
4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24930272
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
3-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-5-phenyl-1,2-oxazole
CID 24916142
4-[6-[(1-phenyltriazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909720
7-[(4,6-dichloropyrimidin-5-yl)methyl]-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930870
4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24931406

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline (CID 24931133) is 4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CN(Cc2cc(-c4ccccc4)on2)CC3)cc1.
What is the InChIKey of 4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The InChIKey is VTCUKJOTYVTGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c24-19-8-6-17(7-9-19)23-25-13-18-10-11-28(15-21(18)26-23)14-20-12-22(29-27-20)16-4-2-1-3-5-16/h1-9,12-13H,10-11,14-15,24H2.
What are the key properties of 4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline has a molecular weight of 383.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24931133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).