1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C27H28N6O3 — CID 46198481

IUPAC1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(C)CC(O)c3ccccc3)c2C1
InChIInChI=1S/C27H28N6O3/c1-18(34)33-13-12-23-22(15-33)26(32(2)16-24(35)19-6-4-3-5-7-19)31-27(30-23)29-21-10-8-20(9-11-21)25-14-28-17-36-25/h3-11,14,17,24,35H,12-13,15-16H2,1-2H3,(H,29,30,31)
InChIKeyYQXYKGCEXRMIMJ-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.95
Rot. Bonds7

About 1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 46198481) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID46198481
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(C)CC(O)c3ccccc3)c2C1
InChIInChI=1S/C27H28N6O3/c1-18(34)33-13-12-23-22(15-33)26(32(2)16-24(35)19-6-4-3-5-7-19)31-27(30-23)29-21-10-8-20(9-11-21)25-14-28-17-36-25/h3-11,14,17,24,35H,12-13,15-16H2,1-2H3,(H,29,30,31)
InChIKeyYQXYKGCEXRMIMJ-UHFFFAOYSA-N
XLogP3.95
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 46198481) is 1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(C)CC(O)c3ccccc3)c2C1.
What is the InChIKey of 1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is YQXYKGCEXRMIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-18(34)33-13-12-23-22(15-33)26(32(2)16-24(35)19-6-4-3-5-7-19)31-27(30-23)29-21-10-8-20(9-11-21)25-14-28-17-36-25/h3-11,14,17,24,35H,12-13,15-16H2,1-2H3,(H,29,30,31).
What are the key properties of 1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 484.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 46198481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).