6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one

C25H21N5O3S — CID 142893523

IUPAC6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
SMILESCOSc1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)c1
InChIInChI=1S/C25H21N5O3S/c1-32-34-20-4-2-3-19(14-20)28-25-27-12-9-21(29-25)18-5-6-23-22(13-18)30(24(31)16-33-23)15-17-7-10-26-11-8-17/h2-14H,15-16H2,1H3,(H,27,28,29)
InChIKeyDXDURRHRLLWLCY-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.86
Rot. Bonds7

About 6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one

6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 142893523) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
PubChem CID142893523
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
SMILESCOSc1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)c1
InChIInChI=1S/C25H21N5O3S/c1-32-34-20-4-2-3-19(14-20)28-25-27-12-9-21(29-25)18-5-6-23-22(13-18)30(24(31)16-33-23)15-17-7-10-26-11-8-17/h2-14H,15-16H2,1H3,(H,27,28,29)
InChIKeyDXDURRHRLLWLCY-UHFFFAOYSA-N
XLogP4.86
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 10479636
(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium
CID 163561815
6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 11744429
6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one
CID 163770888
(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]azanium
CID 142893450
4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724578
4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724629
6-[2-(3-methoxyanilino)-4-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 10338616
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28695980
3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10475912
3-N,3-N-dimethyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 14347136

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one (CID 142893523) is 6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one is COSc1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)c1.
What is the InChIKey of 6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is DXDURRHRLLWLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-32-34-20-4-2-3-19(14-20)28-25-27-12-9-21(29-25)18-5-6-23-22(13-18)30(24(31)16-33-23)15-17-7-10-26-11-8-17/h2-14H,15-16H2,1H3,(H,27,28,29).
What are the key properties of 6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 471.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 142893523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).