(E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide

C16H15N5O2 — CID 75362302

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide
SMILESCc1cc(C)nc(NNC(=O)/C=C/c2nc3ccccc3o2)n1
InChIInChI=1S/C16H15N5O2/c1-10-9-11(2)18-16(17-10)21-20-14(22)7-8-15-19-12-5-3-4-6-13(12)23-15/h3-9H,1-2H3,(H,20,22)(H,17,18,21)/b8-7+
InChIKeyTXXPLVAJJYZHKY-BQYQJAHWSA-N
MW309.33 g/mol
LogP2.39
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide

(E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide (PubChem CID 75362302) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide
PubChem CID75362302
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide
SMILESCc1cc(C)nc(NNC(=O)/C=C/c2nc3ccccc3o2)n1
InChIInChI=1S/C16H15N5O2/c1-10-9-11(2)18-16(17-10)21-20-14(22)7-8-15-19-12-5-3-4-6-13(12)23-15/h3-9H,1-2H3,(H,20,22)(H,17,18,21)/b8-7+
InChIKeyTXXPLVAJJYZHKY-BQYQJAHWSA-N
XLogP2.39
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4,6-dimethylpyrimidin-2-yl)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 71899302
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
CID 91942685
(E)-3-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471728
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
(E)-3-(1,3-benzoxazol-2-yl)-N-phenylmethoxyprop-2-enamide
CID 32578190
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17417153
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964853

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide (CID 75362302) is (E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide is Cc1cc(C)nc(NNC(=O)/C=C/c2nc3ccccc3o2)n1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide?
The InChIKey is TXXPLVAJJYZHKY-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-10-9-11(2)18-16(17-10)21-20-14(22)7-8-15-19-12-5-3-4-6-13(12)23-15/h3-9H,1-2H3,(H,20,22)(H,17,18,21)/b8-7+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide?
(E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide has a molecular weight of 309.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide is sourced from PubChem (CID 75362302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).