1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one

C27H28N6O3 — CID 67413742

IUPAC1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one
SMILESCC(=O)CN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(CCO)c3ccccc3)c2C1
InChIInChI=1S/C27H28N6O3/c1-19(35)16-32-12-11-24-23(17-32)26(33(13-14-34)22-5-3-2-4-6-22)31-27(30-24)29-21-9-7-20(8-10-21)25-15-28-18-36-25/h2-10,15,18,34H,11-14,16-17H2,1H3,(H,29,30,31)
InChIKeyZVSPZMRUKBKFFP-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.95
Rot. Bonds9

About 1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one

1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one (PubChem CID 67413742) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one
PubChem CID67413742
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one
SMILESCC(=O)CN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(CCO)c3ccccc3)c2C1
InChIInChI=1S/C27H28N6O3/c1-19(35)16-32-12-11-24-23(17-32)26(33(13-14-34)22-5-3-2-4-6-22)31-27(30-24)29-21-9-7-20(8-10-21)25-15-28-18-36-25/h2-10,15,18,34H,11-14,16-17H2,1H3,(H,29,30,31)
InChIKeyZVSPZMRUKBKFFP-UHFFFAOYSA-N
XLogP3.95
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
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 ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one?
The IUPAC name of 1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one (CID 67413742) is 1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one.
What is the SMILES notation for 1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one?
The canonical SMILES for 1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one is CC(=O)CN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(CCO)c3ccccc3)c2C1.
What is the InChIKey of 1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one?
The InChIKey is ZVSPZMRUKBKFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-19(35)16-32-12-11-24-23(17-32)26(33(13-14-34)22-5-3-2-4-6-22)31-27(30-24)29-21-9-7-20(8-10-21)25-15-28-18-36-25/h2-10,15,18,34H,11-14,16-17H2,1H3,(H,29,30,31).
What are the key properties of 1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one?
1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one has a molecular weight of 484.56 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-2-one is sourced from PubChem (CID 67413742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).