methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate

C22H17N5O3 — CID 69456308

IUPACmethyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nccc(C(C#N)=C3Nc4ccccc4O3)n2)cc1
InChIInChI=1S/C22H17N5O3/c1-29-21(28)15-8-6-14(7-9-15)13-25-22-24-11-10-17(27-22)16(12-23)20-26-18-4-2-3-5-19(18)30-20/h2-11,26H,13H2,1H3,(H,24,25,27)
InChIKeyVJHGZZDRQBTTOT-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.57
Rot. Bonds5

About methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate

methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate (PubChem CID 69456308) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate
PubChem CID69456308
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Namemethyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nccc(C(C#N)=C3Nc4ccccc4O3)n2)cc1
InChIInChI=1S/C22H17N5O3/c1-29-21(28)15-8-6-14(7-9-15)13-25-22-24-11-10-17(27-22)16(12-23)20-26-18-4-2-3-5-19(18)30-20/h2-11,26H,13H2,1H3,(H,24,25,27)
InChIKeyVJHGZZDRQBTTOT-UHFFFAOYSA-N
XLogP3.57
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate with MolForge

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Related Compounds

2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid
CID 69456310
(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
CID 58940893
(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile
CID 69456670
(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 58940899
2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]amino]pyrimidin-4-yl]acetonitrile
CID 69455199
methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109303705
1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 71172084
methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 6822789
methyl 4-[[2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109304279
methyl 4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]benzoate
CID 22478824
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702
2-[(4-methoxyphenyl)methylamino]-N-phenylpyrimidine-4-carboxamide
CID 109306366

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate (CID 69456308) is methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2nccc(C(C#N)=C3Nc4ccccc4O3)n2)cc1.
What is the InChIKey of methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate?
The InChIKey is VJHGZZDRQBTTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-29-21(28)15-8-6-14(7-9-15)13-25-22-24-11-10-17(27-22)16(12-23)20-26-18-4-2-3-5-19(18)30-20/h2-11,26H,13H2,1H3,(H,24,25,27).
What are the key properties of methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate?
methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate has a molecular weight of 399.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 69456308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).